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Cation-Induced Structural Diversity in the Cobalt(II)/Nitranilato System: A Monomer, a Dimer, a Trimer and a Chain
IF 3.2 2区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2025-03-23 DOI: 10.1021/acs.cgd.5c0021010.1021/acs.cgd.5c00210
Cristina Pintado-Zaldo, Louise Bureller, Gonzalo de Joz-Latorre, Carlos J. Gómez-García* and Samia Benmansour*, 

Herein, we show how it is possible to prepare a monomer, a dimer, a trimer and a chain with cobalt(II) and the ligand nitranilato (3,6-dinitro-2,5-dihydroxy-1,4-benzoquinone dianion = C6O4(NO2)22– = NA2–) by simply changing the counter-cations. Thus, we show that when we combine the ligand NA2– with cobalt(II) in the presence of a bulky cation as PPh4+, we obtain compound (PPh4)4[Co(NA)3] (1), which contains the first monomeric anion of the type [Co(L)3]4– (L = any anilato ligand). With a smaller cation as NMe4+, we obtain (NMe4)2[Co2(NA)3(H2O)4] (2), a rare example of anilato-containing dimer based on a transition metal (TM). With a larger cation as NPr4+, we obtain a trinuclear cobalt–nitranilato complex formulated as (NPr4)2[Co3(NA)4(H2O)6] (3) and finally, when using the small NH4+ cation, we obtain the neutral chain: [Co(NA)(H2O)2] (4). This work presents the synthesis and structure of these compounds and the magnetic characterization of compounds 24 that show the presence of very weak antiferromagnetic interactions between the cobalt centers through the anilato bridges.

{"title":"Cation-Induced Structural Diversity in the Cobalt(II)/Nitranilato System: A Monomer, a Dimer, a Trimer and a Chain","authors":"Cristina Pintado-Zaldo,&nbsp;Louise Bureller,&nbsp;Gonzalo de Joz-Latorre,&nbsp;Carlos J. Gómez-García* and Samia Benmansour*,&nbsp;","doi":"10.1021/acs.cgd.5c0021010.1021/acs.cgd.5c00210","DOIUrl":"https://doi.org/10.1021/acs.cgd.5c00210https://doi.org/10.1021/acs.cgd.5c00210","url":null,"abstract":"<p >Herein, we show how it is possible to prepare a monomer, a dimer, a trimer and a chain with cobalt(II) and the ligand nitranilato (3,6-dinitro-2,5-dihydroxy-1,4-benzoquinone dianion = C<sub>6</sub>O<sub>4</sub>(NO<sub>2</sub>)<sub>2</sub><sup>2–</sup> = NA<sup>2–</sup>) by simply changing the counter-cations. Thus, we show that when we combine the ligand NA<sup>2–</sup> with cobalt(II) in the presence of a bulky cation as PPh<sub>4</sub><sup>+</sup>, we obtain compound (PPh<sub>4</sub>)<sub>4</sub>[Co(NA)<sub>3</sub>] (<b>1</b>), which contains the first monomeric anion of the type [Co(L)<sub>3</sub>]<sup>4–</sup> (L = any anilato ligand). With a smaller cation as NMe<sub>4</sub><sup>+</sup>, we obtain (NMe<sub>4</sub>)<sub>2</sub>[Co<sub>2</sub>(NA)<sub>3</sub>(H<sub>2</sub>O)<sub>4</sub>] (<b>2</b>), a rare example of anilato-containing dimer based on a transition metal (TM). With a larger cation as NPr<sub>4</sub><sup>+</sup>, we obtain a trinuclear cobalt–nitranilato complex formulated as (NPr<sub>4</sub>)<sub>2</sub>[Co<sub>3</sub>(NA)<sub>4</sub>(H<sub>2</sub>O)<sub>6</sub>] (<b>3</b>) and finally, when using the small NH<sub>4</sub><sup>+</sup> cation, we obtain the neutral chain: [Co(NA)(H<sub>2</sub>O)<sub>2</sub>] (<b>4</b>). This work presents the synthesis and structure of these compounds and the magnetic characterization of compounds <b>2</b>–<b>4</b> that show the presence of very weak antiferromagnetic interactions between the cobalt centers through the anilato bridges.</p>","PeriodicalId":34,"journal":{"name":"Crystal Growth & Design","volume":"25 7","pages":"2215–2226 2215–2226"},"PeriodicalIF":3.2,"publicationDate":"2025-03-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143745896","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Spatially Controlled Distribution of Copolymer Nanoparticles within Calcite Crystals Enabled by Engineering Surface Chemistry
IF 3.2 2区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2025-03-22 DOI: 10.1021/acs.cgd.4c0159910.1021/acs.cgd.4c01599
Pei Liu, Bing Yu, Boxiang Peng, Xia Sun, Wenting Chen, Sijie Yang, Ruijie Lu, Jiahao Zhang, Dan Yang, Huahua Cui, Peihui Yang and Yin Ning*, 

The incorporation of nanoparticles into a growing crystal is rather counterintuitive due to interfacial incompatibility between the guest nanoparticles and the host crystals. Furthermore, achieving precise control over the spatial distribution of these nanoparticles within the host crystals presents a significant challenge. In this study, we judiciously synthesize three types of well-defined copolymer nanoparticles, each with different steric stabilizers─poly(methacrylic acid), poly(3-sulfopropyl methacrylate potassium), or poly(methacrylic acid-stat-3-sulfopropyl methacrylate potassium)─via polymerization-induced self-assembly. Such nanoparticles are then used as model additives in the crystallization of calcite under varying initial calcium ion concentrations. Remarkably, systematic investigations reveal that the spatial distribution of these copolymer nanoparticles within a calcite single crystal is governed by their surface chemistry and the initial calcium ion concentration. The underlying mechanisms are proposed to rationalize these intriguing phenomena of spatially tunable nanoparticle incorporation. This work provides important “design rules” for rationally regulating the spatial incorporation of guest nanoparticles into host crystals, thereby offering a straightforward and effective approach for making crystalline nanocomposites with controllable internal compositions and structures.

{"title":"Spatially Controlled Distribution of Copolymer Nanoparticles within Calcite Crystals Enabled by Engineering Surface Chemistry","authors":"Pei Liu,&nbsp;Bing Yu,&nbsp;Boxiang Peng,&nbsp;Xia Sun,&nbsp;Wenting Chen,&nbsp;Sijie Yang,&nbsp;Ruijie Lu,&nbsp;Jiahao Zhang,&nbsp;Dan Yang,&nbsp;Huahua Cui,&nbsp;Peihui Yang and Yin Ning*,&nbsp;","doi":"10.1021/acs.cgd.4c0159910.1021/acs.cgd.4c01599","DOIUrl":"https://doi.org/10.1021/acs.cgd.4c01599https://doi.org/10.1021/acs.cgd.4c01599","url":null,"abstract":"<p >The incorporation of nanoparticles into a growing crystal is rather counterintuitive due to interfacial incompatibility between the guest nanoparticles and the host crystals. Furthermore, achieving precise control over the spatial distribution of these nanoparticles within the host crystals presents a significant challenge. In this study, we judiciously synthesize three types of well-defined copolymer nanoparticles, each with different steric stabilizers─poly(methacrylic acid), poly(3-sulfopropyl methacrylate potassium), or poly(methacrylic acid-<i>stat</i>-3-sulfopropyl methacrylate potassium)─via polymerization-induced self-assembly. Such nanoparticles are then used as model additives in the crystallization of calcite under varying initial calcium ion concentrations. Remarkably, systematic investigations reveal that the spatial distribution of these copolymer nanoparticles within a calcite single crystal is governed by their surface chemistry and the initial calcium ion concentration. The underlying mechanisms are proposed to rationalize these intriguing phenomena of spatially tunable nanoparticle incorporation. This work provides important “design rules” for rationally regulating the spatial incorporation of guest nanoparticles into host crystals, thereby offering a straightforward and effective approach for making crystalline nanocomposites with controllable internal compositions and structures.</p>","PeriodicalId":34,"journal":{"name":"Crystal Growth & Design","volume":"25 7","pages":"2031–2042 2031–2042"},"PeriodicalIF":3.2,"publicationDate":"2025-03-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143746233","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Potassium Vacancy Influences on Domain Structure Reversal of KTiOPO4 Crystal
IF 3.2 2区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2025-03-21 DOI: 10.1021/acs.cgd.5c0000810.1021/acs.cgd.5c00008
Yukun Song, Linyu Bai, Longxi Zhang, Qilu Liu, Xiaohan Chen, Yang Liu, Dongzhou Wang*, Yanlu Li*, Hong Liu and Yuanhua Sang*, 

With the rapid development of quantum information science, there has been a growing focus on the research and development of high-performance quantum entanglement sources. Based on the principle of quasi-phase match (QPM), periodically poled KTiOPO4 (PPKTP) is widely utilized for generating entangled photon pairs through spontaneous parametric down-conversion (SPDC) processes. However, the mechanism of ferroelectric domain reversal in KTiOPO4 crystals remains rarely studied and presents a significant challenge for producing high-quality PPKTP. In this study, we conducted domain reversal experiments on flux-grown KTiOPO4 crystals with varying potassium contents. The resistivity would be changed during potassium migration under a poling electric field in KTiOPO4 crystals with potassium vacancies. The results indicate that the potassium migration based on the potassium vacancies played a key role in controllable domain reversal of the KTiOPO4 crystal. Without any chemical or physical treatment, we successfully prepared PPKTP with periods from 10 to 46.2 μm at room temperature and verified their nonlinear SPDC properties. Our findings suggest that the presence of potassium ion vacancies significantly influences the reversal of domain structure in the KTiOPO4 crystal, emphasizing the importance of high-quality crystals with reduced K ion vacancies for achieving superior PPKTP quality.

{"title":"Potassium Vacancy Influences on Domain Structure Reversal of KTiOPO4 Crystal","authors":"Yukun Song,&nbsp;Linyu Bai,&nbsp;Longxi Zhang,&nbsp;Qilu Liu,&nbsp;Xiaohan Chen,&nbsp;Yang Liu,&nbsp;Dongzhou Wang*,&nbsp;Yanlu Li*,&nbsp;Hong Liu and Yuanhua Sang*,&nbsp;","doi":"10.1021/acs.cgd.5c0000810.1021/acs.cgd.5c00008","DOIUrl":"https://doi.org/10.1021/acs.cgd.5c00008https://doi.org/10.1021/acs.cgd.5c00008","url":null,"abstract":"<p >With the rapid development of quantum information science, there has been a growing focus on the research and development of high-performance quantum entanglement sources. Based on the principle of quasi-phase match (QPM), periodically poled KTiOPO<sub>4</sub> (PPKTP) is widely utilized for generating entangled photon pairs through spontaneous parametric down-conversion (SPDC) processes. However, the mechanism of ferroelectric domain reversal in KTiOPO<sub>4</sub> crystals remains rarely studied and presents a significant challenge for producing high-quality PPKTP. In this study, we conducted domain reversal experiments on flux-grown KTiOPO<sub>4</sub> crystals with varying potassium contents. The resistivity would be changed during potassium migration under a poling electric field in KTiOPO<sub>4</sub> crystals with potassium vacancies. The results indicate that the potassium migration based on the potassium vacancies played a key role in controllable domain reversal of the KTiOPO<sub>4</sub> crystal. Without any chemical or physical treatment, we successfully prepared PPKTP with periods from 10 to 46.2 μm at room temperature and verified their nonlinear SPDC properties. Our findings suggest that the presence of potassium ion vacancies significantly influences the reversal of domain structure in the KTiOPO<sub>4</sub> crystal, emphasizing the importance of high-quality crystals with reduced K ion vacancies for achieving superior PPKTP quality.</p>","PeriodicalId":34,"journal":{"name":"Crystal Growth & Design","volume":"25 7","pages":"2110–2119 2110–2119"},"PeriodicalIF":3.2,"publicationDate":"2025-03-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143745995","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Deuterium-Enhanced Photoluminescence and Magnetic Properties in Octanuclear Terbium(III) Complexes Containing a Hexadentate N2O4-Type Ligand
IF 3.2 2区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2025-03-21 DOI: 10.1021/acs.cgd.5c0014010.1021/acs.cgd.5c00140
Ngoc Tram Anh Le, Younghu Son, Inhoo Kim, Ryuya Tokunaga, Shinya Hayami and Kil Sik Min*, 

Two new octanuclear lanthanide coordination complexes [Tb8(dpim)4(μ-OH)8(NO3)8] (1) and [Tb8(dpim)4(μ-OD)8(NO3)8] (2) were prepared using terbium(III) nitrate salt in ethanol and deuterium oxide (for only 2) and a hexadentate ligand [(2,2-dimethyl-1,3-propanediyl)bis(iminomethylene)bis(6-methoxyphenol)] (H2dpim). The molecular structures of 1 and 2 comprise octanuclear compounds featuring eight Tb(III) ions, four dpim2– ligands, eight OH/OD bridges, and eight nitrato ligands. One Tb(III) ion is located in the inner N2O2 compartment of dpim2– and bonded to two nitrate anions. Two Tb(III) ions are located in the distorted outer O2O2′ compartment of the dpim2– ligand and coordinated by a hydroxyl bridge. Three Tb(III) ions are connected through a hydroxyl group, while one Tb(III) ion is connected to an adjacent [Tb2(dpim)]4+ derivative unit. Consequently, the structure consists of an octanuclear complex with four corner-sharing incomplete cuboidal {Tb3O4} cores, decorated with eight terminal nitrato, methoxy, and phenolato ligands. The structure of 2 is isomorphic to that of 1, except that it contains OD. Photoluminescence spectroscopy revealed that the octanuclear complexes exhibited strong luminescence in the 488–620 nm range. Complex 2, with OD bridging ligands, exhibited considerably higher emission than 1 because of the deuteration effect. The quantum yields of 1 and 2 were 19 and 75%, respectively. Magnetic measurements revealed that the magnetic behavior of 2 exhibited a slightly stronger contribution from the depopulation of Stark levels and antiferromagnetic couplings compared to 1.

{"title":"Deuterium-Enhanced Photoluminescence and Magnetic Properties in Octanuclear Terbium(III) Complexes Containing a Hexadentate N2O4-Type Ligand","authors":"Ngoc Tram Anh Le,&nbsp;Younghu Son,&nbsp;Inhoo Kim,&nbsp;Ryuya Tokunaga,&nbsp;Shinya Hayami and Kil Sik Min*,&nbsp;","doi":"10.1021/acs.cgd.5c0014010.1021/acs.cgd.5c00140","DOIUrl":"https://doi.org/10.1021/acs.cgd.5c00140https://doi.org/10.1021/acs.cgd.5c00140","url":null,"abstract":"<p >Two new octanuclear lanthanide coordination complexes [Tb<sub>8</sub>(dpim)<sub>4</sub>(μ-OH)<sub>8</sub>(NO<sub>3</sub>)<sub>8</sub>] (<b>1</b>) and [Tb<sub>8</sub>(dpim)<sub>4</sub>(μ-OD)<sub>8</sub>(NO<sub>3</sub>)<sub>8</sub>] (<b>2</b>) were prepared using terbium(III) nitrate salt in ethanol and deuterium oxide (for only <b>2</b>) and a hexadentate ligand [(2,2-dimethyl-1,3-propanediyl)bis(iminomethylene)bis(6-methoxyphenol)] (H<sub>2</sub>dpim). The molecular structures of <b>1</b> and <b>2</b> comprise octanuclear compounds featuring eight Tb(III) ions, four dpim<sup>2–</sup> ligands, eight OH<sup>–</sup>/OD<sup>–</sup> bridges, and eight nitrato ligands. One Tb(III) ion is located in the inner N<sub>2</sub>O<sub>2</sub> compartment of dpim<sup>2–</sup> and bonded to two nitrate anions. Two Tb(III) ions are located in the distorted outer O<sub>2</sub>O<sub>2</sub>′ compartment of the dpim<sup>2–</sup> ligand and coordinated by a hydroxyl bridge. Three Tb(III) ions are connected through a hydroxyl group, while one Tb(III) ion is connected to an adjacent [Tb<sub>2</sub>(dpim)]<sup>4+</sup> derivative unit. Consequently, the structure consists of an octanuclear complex with four corner-sharing incomplete cuboidal {Tb<sub>3</sub>O<sub>4</sub>} cores, decorated with eight terminal nitrato, methoxy, and phenolato ligands. The structure of <b>2</b> is isomorphic to that of <b>1</b>, except that it contains OD<sup>–</sup>. Photoluminescence spectroscopy revealed that the octanuclear complexes exhibited strong luminescence in the 488–620 nm range. Complex <b>2</b>, with OD<sup>–</sup> bridging ligands, exhibited considerably higher emission than <b>1</b> because of the deuteration effect. The quantum yields of <b>1</b> and <b>2</b> were 19 and 75%, respectively. Magnetic measurements revealed that the magnetic behavior of <b>2</b> exhibited a slightly stronger contribution from the depopulation of Stark levels and antiferromagnetic couplings compared to <b>1</b>.</p>","PeriodicalId":34,"journal":{"name":"Crystal Growth & Design","volume":"25 7","pages":"2193–2205 2193–2205"},"PeriodicalIF":3.2,"publicationDate":"2025-03-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143746073","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Realizing Aggregation-Induced Emission Improvement and Multistimulus-Responsive Reversible Fluorescence Switching through Multicomponent Crystals
IF 3.2 2区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2025-03-21 DOI: 10.1021/acs.cgd.4c0175410.1021/acs.cgd.4c01754
Nanjun Chen, Zichen Ning, Zhuoshan Gong, Limin Zhou, Li Xu, Feiqiang He, Zhi Gao, Jerry Y. Y. Heng, Shichao Du and Jinbo Ouyang*, 

Modulating the luminescent characteristics of solid materials via the multicomponent crystallization process to form cocrystals and hydrates poses a formidable and significant challenge. In this study, we demonstrated the aggregation-induced emission characteristics of piroxicam and synthesized four distinct cocrystals using salicylic acid, m-chlorobenzoic acid, saccharin, and 1-hydroxy-2-naphthalenecarboxylic acid as coformers. We comprehensively characterized the crystal structures and luminescent properties of these cocrystals using powder X-ray diffractometer, fluorescence microscopy, and fluorescence spectrophotometry. Moreover, the relationship between the crystal structure and fluorescence properties was established through theoretical analyses, including the calculation of intermolecular interactions, the distribution of frontier orbitals obtained based on density functional theory, and the electron density distribution derived from molecular electrostatic potential calculations. Additionally, we synthesized a novel piroxicam hydrate that exhibits a reversible fluorescence switching effect in response to acidic, basic, and thermal stimuli upon absorbing, eliminating, or replacing water molecules within the lattice, which renders it suitable for application in thermal and pH sensors, as well as information encryption. Overall, this approach offers a promising framework for precisely tuning the fluorescent properties of AIE molecules through the hydration and dehydration processes of organic crystals.

{"title":"Realizing Aggregation-Induced Emission Improvement and Multistimulus-Responsive Reversible Fluorescence Switching through Multicomponent Crystals","authors":"Nanjun Chen,&nbsp;Zichen Ning,&nbsp;Zhuoshan Gong,&nbsp;Limin Zhou,&nbsp;Li Xu,&nbsp;Feiqiang He,&nbsp;Zhi Gao,&nbsp;Jerry Y. Y. Heng,&nbsp;Shichao Du and Jinbo Ouyang*,&nbsp;","doi":"10.1021/acs.cgd.4c0175410.1021/acs.cgd.4c01754","DOIUrl":"https://doi.org/10.1021/acs.cgd.4c01754https://doi.org/10.1021/acs.cgd.4c01754","url":null,"abstract":"<p >Modulating the luminescent characteristics of solid materials via the multicomponent crystallization process to form cocrystals and hydrates poses a formidable and significant challenge. In this study, we demonstrated the aggregation-induced emission characteristics of piroxicam and synthesized four distinct cocrystals using salicylic acid, <i>m</i>-chlorobenzoic acid, saccharin, and 1-hydroxy-2-naphthalenecarboxylic acid as coformers. We comprehensively characterized the crystal structures and luminescent properties of these cocrystals using powder X-ray diffractometer, fluorescence microscopy, and fluorescence spectrophotometry. Moreover, the relationship between the crystal structure and fluorescence properties was established through theoretical analyses, including the calculation of intermolecular interactions, the distribution of frontier orbitals obtained based on density functional theory, and the electron density distribution derived from molecular electrostatic potential calculations. Additionally, we synthesized a novel piroxicam hydrate that exhibits a reversible fluorescence switching effect in response to acidic, basic, and thermal stimuli upon absorbing, eliminating, or replacing water molecules within the lattice, which renders it suitable for application in thermal and pH sensors, as well as information encryption. Overall, this approach offers a promising framework for precisely tuning the fluorescent properties of AIE molecules through the hydration and dehydration processes of organic crystals.</p>","PeriodicalId":34,"journal":{"name":"Crystal Growth & Design","volume":"25 7","pages":"2099–2109 2099–2109"},"PeriodicalIF":3.2,"publicationDate":"2025-03-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143745955","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
One Stone, Two Birds Strategy for Synthesized Metallic Bi-Doped ZnWO4-Enriched Oxygen Defection for Enhancing Marine Bacterial Inactivation
IF 3.2 2区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2025-03-20 DOI: 10.1021/acs.cgd.4c0170010.1021/acs.cgd.4c01700
Chenglin Zhang, Jiangpeng Li, Qiuchen He, Ziming Zhao, Wenjun Jiang, Su Zhan* and Feng Zhou*, 

Deactivating the concentration of marine microorganisms is suitable and proper for ballast water treatment. In here, a promising strategy has been presented to create massive oxygen vacancies synergistic with metallic Bi nanoparticles on ZnWO4 for inactivating marine bacteria in seawater, demonstrating that the paramount incorporation of metallic Bi nanoparticles and 2BZWO (Bi/ZnWO4) samples exhibits superior photocatalytic sterilization, in which the sterilization efficiency of 2BZWO is 2.83 times that of pure ZnWO4. The co-incorporation of metallic Bi nanoparticles and oxygen vacancies significantly enhanced the absorption of visible light and enrichment of the photogenerated electrons, promoting the separation of charge carriers. Moreover, first-principles calculations demonstrate that the coeffect of metallic Bi nanoparticles and oxygen vacancies guided the reconfiguration of the active sites and electrons flowing direction. Results from this study provide a creative strategy on controllable Bi/ZnWO4 synthesis to manipulate the photocatalytic inactivation of marine bacteria.

{"title":"One Stone, Two Birds Strategy for Synthesized Metallic Bi-Doped ZnWO4-Enriched Oxygen Defection for Enhancing Marine Bacterial Inactivation","authors":"Chenglin Zhang,&nbsp;Jiangpeng Li,&nbsp;Qiuchen He,&nbsp;Ziming Zhao,&nbsp;Wenjun Jiang,&nbsp;Su Zhan* and Feng Zhou*,&nbsp;","doi":"10.1021/acs.cgd.4c0170010.1021/acs.cgd.4c01700","DOIUrl":"https://doi.org/10.1021/acs.cgd.4c01700https://doi.org/10.1021/acs.cgd.4c01700","url":null,"abstract":"<p >Deactivating the concentration of marine microorganisms is suitable and proper for ballast water treatment. In here, a promising strategy has been presented to create massive oxygen vacancies synergistic with metallic Bi nanoparticles on ZnWO<sub>4</sub> for inactivating marine bacteria in seawater, demonstrating that the paramount incorporation of metallic Bi nanoparticles and 2BZWO (Bi/ZnWO<sub>4</sub>) samples exhibits superior photocatalytic sterilization, in which the sterilization efficiency of 2BZWO is 2.83 times that of pure ZnWO<sub>4</sub>. The co-incorporation of metallic Bi nanoparticles and oxygen vacancies significantly enhanced the absorption of visible light and enrichment of the photogenerated electrons, promoting the separation of charge carriers. Moreover, first-principles calculations demonstrate that the coeffect of metallic Bi nanoparticles and oxygen vacancies guided the reconfiguration of the active sites and electrons flowing direction. Results from this study provide a creative strategy on controllable Bi/ZnWO<sub>4</sub> synthesis to manipulate the photocatalytic inactivation of marine bacteria.</p>","PeriodicalId":34,"journal":{"name":"Crystal Growth & Design","volume":"25 7","pages":"2071–2082 2071–2082"},"PeriodicalIF":3.2,"publicationDate":"2025-03-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143746112","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Toward Understanding the Crystal Growth of 7-Aminocephalosporanic Acid Based on the Growth Unit
IF 3.2 2区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2025-03-20 DOI: 10.1021/acs.cgd.5c0006410.1021/acs.cgd.5c00064
Yuan Han, Xiaowei Cheng*, Zhijia Hao, Shiyu Sun, Peizhou Li, Baoshu Liu and Hua Sun*, 

Crystal growth is a key stage during the crystallization process that influences the properties of the crystal and the downstream processing, while the growth unit forms and behaviors during crystal growth have not been thoroughly understood. In this work, growth unit forms and behaviors of 7-aminocephalosporanic acid (7-ACA) during the crystal growth process, including the bulk diffusion and surface integration stages in aqueous solution, were systematically explored through experiment and molecular dynamics simulation. First, the self-association of the 7-ACA molecule into the dimer in the aqueous solution was confirmed by ultraviolet and Fourier transform infrared spectroscopies. Moreover, the exact dimer structure was mainly determined as N7H8···O4═C22 (1.966 Å/154°, AGG I) and N7H9···O3–C22 (1.477 Å/153°, AGG II) hydrogen-bonded dimers based on the MD simulation and nuclear Overhauser effect spectroscopy, acting as the growth unit in the solution. Furthermore, dependent on the mean square displacement, diffusion coefficient, surface chemistry, and interaction energy results, it was revealed that the AGG II growth unit was easier to diffuse from the bulk solution and adsorbed onto the crystal surface to promote crystal growth in comparison with AGG I. In addition, the diffusion and attachment of the growth units onto the (0 0 1) face were the most difficult, which led to the slowest growth rate and most dominant morphological face.

{"title":"Toward Understanding the Crystal Growth of 7-Aminocephalosporanic Acid Based on the Growth Unit","authors":"Yuan Han,&nbsp;Xiaowei Cheng*,&nbsp;Zhijia Hao,&nbsp;Shiyu Sun,&nbsp;Peizhou Li,&nbsp;Baoshu Liu and Hua Sun*,&nbsp;","doi":"10.1021/acs.cgd.5c0006410.1021/acs.cgd.5c00064","DOIUrl":"https://doi.org/10.1021/acs.cgd.5c00064https://doi.org/10.1021/acs.cgd.5c00064","url":null,"abstract":"<p >Crystal growth is a key stage during the crystallization process that influences the properties of the crystal and the downstream processing, while the growth unit forms and behaviors during crystal growth have not been thoroughly understood. In this work, growth unit forms and behaviors of 7-aminocephalosporanic acid (7-ACA) during the crystal growth process, including the bulk diffusion and surface integration stages in aqueous solution, were systematically explored through experiment and molecular dynamics simulation. First, the self-association of the 7-ACA molecule into the dimer in the aqueous solution was confirmed by ultraviolet and Fourier transform infrared spectroscopies. Moreover, the exact dimer structure was mainly determined as N<sub>7</sub>H<sub>8</sub>···O<sub>4</sub>═C<sub>22</sub> (1.966 Å/154°, AGG I) and N<sub>7</sub>H<sub>9</sub>···O<sub>3</sub>–C<sub>22</sub> (1.477 Å/153°, AGG II) hydrogen-bonded dimers based on the MD simulation and nuclear Overhauser effect spectroscopy, acting as the growth unit in the solution. Furthermore, dependent on the mean square displacement, diffusion coefficient, surface chemistry, and interaction energy results, it was revealed that the AGG II growth unit was easier to diffuse from the bulk solution and adsorbed onto the crystal surface to promote crystal growth in comparison with AGG I. In addition, the diffusion and attachment of the growth units onto the (0 0 1) face were the most difficult, which led to the slowest growth rate and most dominant morphological face.</p>","PeriodicalId":34,"journal":{"name":"Crystal Growth & Design","volume":"25 7","pages":"2135–2145 2135–2145"},"PeriodicalIF":3.2,"publicationDate":"2025-03-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143745985","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Monitoring of Paracetamol Solvent-Mediated Phase Transformation in Seeded Batch Crystallization Processes
IF 3.2 2区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2025-03-20 DOI: 10.1021/acs.cgd.4c0165010.1021/acs.cgd.4c01650
Carla Kalakech*, Asma Madmar, Emilie Gagnière, Géraldine Agusti, Denis Mangin, Sylvaine Lafont, Morgane Le Hir, Mathias Monnot, Catherine Charcosset and Elodie Chabanon, 

Polymorphism control in crystallization processes is critical for ensuring the final quality of active pharmaceutical ingredients (APIs). In the present research, the solvent-mediated phase transformation (SMPT) of paracetamol, a widely used API, from its metastable form II to the stable form I during seeded batch cooling crystallization in isopropyl alcohol/water solution is investigated. The study explores the utility of offline FT-NIR spectroscopy and an inline PAT Blaze900 probe to detect paracetamol polymorphs and monitor polymorphic changes. Key findings demonstrate that FT-NIR offers a robust offline alternative for polymorphism detection and monitoring. The PAT Blaze900 recordings, in terms of chord length counts and distributions, also provide additional information about form II SMPT and are in accordance with the FT-NIR prediction model output. The SMPT kinetics are influenced by operational parameters such as supersaturation and operational and cooling temperature. Optimization of these parameters enabled better control over the SMPT kinetics, paving the way for efficient stabilization of paracetamol metastable form II to 30 min before complete conversion to the most stable form I.

{"title":"Monitoring of Paracetamol Solvent-Mediated Phase Transformation in Seeded Batch Crystallization Processes","authors":"Carla Kalakech*,&nbsp;Asma Madmar,&nbsp;Emilie Gagnière,&nbsp;Géraldine Agusti,&nbsp;Denis Mangin,&nbsp;Sylvaine Lafont,&nbsp;Morgane Le Hir,&nbsp;Mathias Monnot,&nbsp;Catherine Charcosset and Elodie Chabanon,&nbsp;","doi":"10.1021/acs.cgd.4c0165010.1021/acs.cgd.4c01650","DOIUrl":"https://doi.org/10.1021/acs.cgd.4c01650https://doi.org/10.1021/acs.cgd.4c01650","url":null,"abstract":"<p >Polymorphism control in crystallization processes is critical for ensuring the final quality of active pharmaceutical ingredients (APIs). In the present research, the solvent-mediated phase transformation (SMPT) of paracetamol, a widely used API, from its metastable form II to the stable form I during seeded batch cooling crystallization in isopropyl alcohol/water solution is investigated. The study explores the utility of offline FT-NIR spectroscopy and an inline PAT Blaze900 probe to detect paracetamol polymorphs and monitor polymorphic changes. Key findings demonstrate that FT-NIR offers a robust offline alternative for polymorphism detection and monitoring. The PAT Blaze900 recordings, in terms of chord length counts and distributions, also provide additional information about form II SMPT and are in accordance with the FT-NIR prediction model output. The SMPT kinetics are influenced by operational parameters such as supersaturation and operational and cooling temperature. Optimization of these parameters enabled better control over the SMPT kinetics, paving the way for efficient stabilization of paracetamol metastable form II to 30 min before complete conversion to the most stable form I.</p>","PeriodicalId":34,"journal":{"name":"Crystal Growth & Design","volume":"25 7","pages":"2056–2070 2056–2070"},"PeriodicalIF":3.2,"publicationDate":"2025-03-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143745946","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Series of New Alkali Metal Hafnium-Based Iodates A2Hf(IO3)6 (A = K, Rb, Cs) and Isomorphic Ba2Zn(IO3)6 with Large Birefringence
IF 3.2 2区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2025-03-19 DOI: 10.1021/acs.cgd.5c0007510.1021/acs.cgd.5c00075
Shuwen Zhao, Zhiyong Xue, Xin Wen, Yuchen Yan, Jindong Chen, Guang Peng* and Ning Ye*, 

Iodate is an important class of optoelectronic functional materials, however, only a few hafnium-based iodates have been reported at present. Herein, a series of alkali metal hafnium-based iodates A2Hf(IO3)6 (A = K, Rb, Cs) and isomorphic Ba2Zn(IO3)6 were synthesized by the hydrothermal method. These four crystals all crystallized in the trigonal system with an R3¯ space group. Both Hf4+ and Zn2+ are six-coordinated with six IO3 groups, forming a petal-shaped arrangement. Based on millimeter-sized crystals, their ultraviolet cutoff edges were measured as 329–347 and 288 nm, respectively. Theoretical calculation shows that they possess a large birefringence of 0.092–0.111@1064 nm. This work not only provides potential birefringent materials but also enriches the iodate system.

{"title":"Series of New Alkali Metal Hafnium-Based Iodates A2Hf(IO3)6 (A = K, Rb, Cs) and Isomorphic Ba2Zn(IO3)6 with Large Birefringence","authors":"Shuwen Zhao,&nbsp;Zhiyong Xue,&nbsp;Xin Wen,&nbsp;Yuchen Yan,&nbsp;Jindong Chen,&nbsp;Guang Peng* and Ning Ye*,&nbsp;","doi":"10.1021/acs.cgd.5c0007510.1021/acs.cgd.5c00075","DOIUrl":"https://doi.org/10.1021/acs.cgd.5c00075https://doi.org/10.1021/acs.cgd.5c00075","url":null,"abstract":"<p >Iodate is an important class of optoelectronic functional materials, however, only a few hafnium-based iodates have been reported at present. Herein, a series of alkali metal hafnium-based iodates A<sub>2</sub>Hf(IO<sub>3</sub>)<sub>6</sub> (A = K, Rb, Cs) and isomorphic Ba<sub>2</sub>Zn(IO<sub>3</sub>)<sub>6</sub> were synthesized by the hydrothermal method. These four crystals all crystallized in the trigonal system with an <i>R</i><i></i><math><mover><mn>3</mn><mo>¯</mo></mover></math> space group. Both Hf<sup>4+</sup> and Zn<sup>2+</sup> are six-coordinated with six IO<sub>3</sub><sup>–</sup> groups, forming a petal-shaped arrangement. Based on millimeter-sized crystals, their ultraviolet cutoff edges were measured as 329–347 and 288 nm, respectively. Theoretical calculation shows that they possess a large birefringence of 0.092–0.111@1064 nm. This work not only provides potential birefringent materials but also enriches the iodate system.</p>","PeriodicalId":34,"journal":{"name":"Crystal Growth & Design","volume":"25 7","pages":"2146–2154 2146–2154"},"PeriodicalIF":3.2,"publicationDate":"2025-03-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143745818","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Control of Polymorphism and Alignment in Photochromic Salicylideneaniline Crystals Grown by Directional Crystallization
IF 3.2 2区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2025-03-19 DOI: 10.1021/acs.cgd.4c0172910.1021/acs.cgd.4c01729
Yuki Hagiwara*, Guillaume Schweicher, Susobhan Das, Shodai Hasebe, Toru Asahi, Hideko Koshima* and Yves Henri Geerts*, 

Molecular crystals hold potential applications in soft and flexible devices because of their periodic arrangements, flexibility to design, lightweight, and tunable supramolecular connections. Their rich polymorphism offers the additional advantage that the properties of different crystal forms can be studied for a given molecular structure. This study focuses on the directional crystallization of salicylideneaniline to control its polymorphic α and β forms. We discovered that upon directional crystallization from nonground β crystals, the metastable α form was yielded with well-aligned crystal habits. In contrast, by grinding β crystals before directional crystallization, the stable β form was surprisingly produced. These polymorphs were determined using X-ray diffraction, and their differences in photochromic behaviors have been investigated. This study confirms directional crystallization as a novel approach to polymorphic control. It provides a promising method for fabricating well-aligned, shape-specific, and desired polymorphic crystalline materials suitable for device fabrication.

{"title":"Control of Polymorphism and Alignment in Photochromic Salicylideneaniline Crystals Grown by Directional Crystallization","authors":"Yuki Hagiwara*,&nbsp;Guillaume Schweicher,&nbsp;Susobhan Das,&nbsp;Shodai Hasebe,&nbsp;Toru Asahi,&nbsp;Hideko Koshima* and Yves Henri Geerts*,&nbsp;","doi":"10.1021/acs.cgd.4c0172910.1021/acs.cgd.4c01729","DOIUrl":"https://doi.org/10.1021/acs.cgd.4c01729https://doi.org/10.1021/acs.cgd.4c01729","url":null,"abstract":"<p >Molecular crystals hold potential applications in soft and flexible devices because of their periodic arrangements, flexibility to design, lightweight, and tunable supramolecular connections. Their rich polymorphism offers the additional advantage that the properties of different crystal forms can be studied for a given molecular structure. This study focuses on the directional crystallization of salicylideneaniline to control its polymorphic α and β forms. We discovered that upon directional crystallization from nonground β crystals, the metastable α form was yielded with well-aligned crystal habits. In contrast, by grinding β crystals before directional crystallization, the stable β form was surprisingly produced. These polymorphs were determined using X-ray diffraction, and their differences in photochromic behaviors have been investigated. This study confirms directional crystallization as a novel approach to polymorphic control. It provides a promising method for fabricating well-aligned, shape-specific, and desired polymorphic crystalline materials suitable for device fabrication.</p>","PeriodicalId":34,"journal":{"name":"Crystal Growth & Design","volume":"25 7","pages":"2090–2098 2090–2098"},"PeriodicalIF":3.2,"publicationDate":"2025-03-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143745816","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
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Crystal Growth & Design
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