Firudin I. Guseinov, Viacheslav O. Ovsyannikov, Elena Shuvalova, Leonid Kustov, Konstantin I. Kobrakov, Aida I. Samigullina, Kamran T. Mahmudov
Herein, we have isolated new 20-membered macrocycles by the simple condensation of α,α-dihalo-β-oxoaldehydes with diaminofurazan in acetonitrile. The interior and exterior sites of these macrocycles comprise hydrogen and halogen bond donor sites, respectively. Depending on the electron donating or accepting character of the substituents at the exterior sites of macrocyclic scaffolds, the average cavity diameters range from 8.15 to 8.47 Å.
在此，我们通过α,α-二卤代-β-氧代醛与二氨基呋咱在乙腈中的简单缩合，分离出了新的 20 元大环。这些大环的内部和外部位点分别由氢键和卤素键供体位点组成。根据大环支架外部位点取代基的供电子或受电子特性，平均空腔直径在 8.15 至 8.47 Å 之间。
{"title":"Unexpected 20-membered macrocycles obtained by the condensation of α,α-dihalo-β-oxoaldehydes with diaminofurazan","authors":"Firudin I. Guseinov, Viacheslav O. Ovsyannikov, Elena Shuvalova, Leonid Kustov, Konstantin I. Kobrakov, Aida I. Samigullina, Kamran T. Mahmudov","doi":"10.1039/d4nj01789g","DOIUrl":"https://doi.org/10.1039/d4nj01789g","url":null,"abstract":"Herein, we have isolated new 20-membered macrocycles by the simple condensation of α,α-dihalo-β-oxoaldehydes with diaminofurazan in acetonitrile. The interior and exterior sites of these macrocycles comprise hydrogen and halogen bond donor sites, respectively. Depending on the electron donating or accepting character of the substituents at the exterior sites of macrocyclic scaffolds, the average cavity diameters range from 8.15 to 8.47 Å.","PeriodicalId":95,"journal":{"name":"New Journal of Chemistry","volume":null,"pages":null},"PeriodicalIF":3.3,"publicationDate":"2024-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141523814","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Fanhui Liao, Yanchang Chu, Xiyan Chen, Donghai Xu, Le Yang
Co3O4 were prepared as precursor of Co catalyst for hydrodeoxygenation of n-octanoic acid, and four precipitants were applied to modulate the surface acidity distribution. It turned out the medium acidity facilitating esterification, the medium-strong one promoting partial hydrogenation to alcohols, and the strong one produced alkanes with one carbon loss.
以 Co3O4 为前驱体制备了用于正辛酸加氢脱氧的 Co 催化剂，并使用四种沉淀剂调节表面酸度分布。结果表明，中等酸度有利于酯化，中等强酸度有利于部分氢化成醇，而强酸度则可生成损失一个碳的烷烃。
{"title":"Regulation of hydrogenation products of fatty acid by tuning the acidity of cobalt catalyst","authors":"Fanhui Liao, Yanchang Chu, Xiyan Chen, Donghai Xu, Le Yang","doi":"10.1039/d4nj02313g","DOIUrl":"https://doi.org/10.1039/d4nj02313g","url":null,"abstract":"Co3O4 were prepared as precursor of Co catalyst for hydrodeoxygenation of n-octanoic acid, and four precipitants were applied to modulate the surface acidity distribution. It turned out the medium acidity facilitating esterification, the medium-strong one promoting partial hydrogenation to alcohols, and the strong one produced alkanes with one carbon loss.","PeriodicalId":95,"journal":{"name":"New Journal of Chemistry","volume":null,"pages":null},"PeriodicalIF":3.3,"publicationDate":"2024-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141523697","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Sudharsan Balasubramanian, Shobana D. Priyanka, M. Srinivasan, Klinton Brito, E. Nandhakumar, Arjunkumar Bojarajan, Sambasivam Sangaraju
In this study, we investigate the spin-polarized characteristics of Barium-based oxide perovskites BaXO3 (X=Cr, Mn, Sc). Initially, we explore the structural stability of BaXO3(X=Cr, Mn, Sc) in ferromagnetic, anti-ferromagnetic and non-magnetic phases. We found that the ferro-magnetic phase is more stable than the non-magnetic phase. Next, we investigate the electronic and magnetic properties of the perovskites BaXO3 (X=Cr, Mn, Sc) using two different approximation methods, namely GGA and TB-mBJ. By analyzing both the density of states and the band structure, we identified that the Barium-based oxide perovskites under investigation exhibit half-metallic character. Furthermore, we analyzed magnetic property of BaXO3 (X=Cr, Mn, Sc). And we identified that all the perovskites have integer spin magnetic moments, confirming their half-metallic nature. Finally, we studied the various thermodynamic properties of BaXO3 (X=Cr, Mn, Sc) by varying temperature using the quasi-harmonic approximation. The results shows that the specific heat capacity of the perovskites increases with increasing temperature and saturates at a certain point. We also found that the lattice parameter of the perovskites increases with increasing temperature, indicating thermal expansion.
{"title":"An ab-initio investigation on BaXO3 (X = Cr, Mn, Sc) oxide perovskites for spintronic applications","authors":"Sudharsan Balasubramanian, Shobana D. Priyanka, M. Srinivasan, Klinton Brito, E. Nandhakumar, Arjunkumar Bojarajan, Sambasivam Sangaraju","doi":"10.1039/d4nj02421d","DOIUrl":"https://doi.org/10.1039/d4nj02421d","url":null,"abstract":"In this study, we investigate the spin-polarized characteristics of Barium-based oxide perovskites BaXO3 (X=Cr, Mn, Sc). Initially, we explore the structural stability of BaXO3(X=Cr, Mn, Sc) in ferromagnetic, anti-ferromagnetic and non-magnetic phases. We found that the ferro-magnetic phase is more stable than the non-magnetic phase. Next, we investigate the electronic and magnetic properties of the perovskites BaXO3 (X=Cr, Mn, Sc) using two different approximation methods, namely GGA and TB-mBJ. By analyzing both the density of states and the band structure, we identified that the Barium-based oxide perovskites under investigation exhibit half-metallic character. Furthermore, we analyzed magnetic property of BaXO3 (X=Cr, Mn, Sc). And we identified that all the perovskites have integer spin magnetic moments, confirming their half-metallic nature. Finally, we studied the various thermodynamic properties of BaXO3 (X=Cr, Mn, Sc) by varying temperature using the quasi-harmonic approximation. The results shows that the specific heat capacity of the perovskites increases with increasing temperature and saturates at a certain point. We also found that the lattice parameter of the perovskites increases with increasing temperature, indicating thermal expansion.","PeriodicalId":95,"journal":{"name":"New Journal of Chemistry","volume":null,"pages":null},"PeriodicalIF":3.3,"publicationDate":"2024-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141523811","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Emrah Özcan, Gürkan Keşan, Pavel Chabera, Radek Litvín, Tomas Polivka
We report on synthesis and detailed spectroscopic characterization of bis-phenylhydrazone astaxanthin (BPH-Asx), a derivative of astaxanthin (Asx), in which the conjugated carbonyl group of Asx is replaced by a conjugated C=N bond. BPH-Asx was successfully synthesized and characterized using various spectroscopic techniques, revealing subtle changes in absorption spectra and significant alterations in excited-state dynamics compared to Asx. The results reveal a shortened S1 lifetime, 1.4 ps for BPH-Asx compared to 5 ps for Asx, indicating a significant impact on its excited-state dynamics. Since no polarity-induced effect was observed for BPH-Asx, the changes induced by the conjugated C=N group are due to prolongation of effective conjugation. Moreover, the identification of a distinctive S* signal with a 3 ps lifetime in BPH-Asx underscores the relation between effective conjugation and presence of the S* signal that is not detected in Asx.
{"title":"Synthesis and spectroscopic properties of carotenoid bis-phenylhydrazone astaxanthin: Extending conjugation to a C=N group","authors":"Emrah Özcan, Gürkan Keşan, Pavel Chabera, Radek Litvín, Tomas Polivka","doi":"10.1039/d4nj02282c","DOIUrl":"https://doi.org/10.1039/d4nj02282c","url":null,"abstract":"We report on synthesis and detailed spectroscopic characterization of bis-phenylhydrazone astaxanthin (BPH-Asx), a derivative of astaxanthin (Asx), in which the conjugated carbonyl group of Asx is replaced by a conjugated C=N bond. BPH-Asx was successfully synthesized and characterized using various spectroscopic techniques, revealing subtle changes in absorption spectra and significant alterations in excited-state dynamics compared to Asx. The results reveal a shortened S1 lifetime, 1.4 ps for BPH-Asx compared to 5 ps for Asx, indicating a significant impact on its excited-state dynamics. Since no polarity-induced effect was observed for BPH-Asx, the changes induced by the conjugated C=N group are due to prolongation of effective conjugation. Moreover, the identification of a distinctive S* signal with a 3 ps lifetime in BPH-Asx underscores the relation between effective conjugation and presence of the S* signal that is not detected in Asx.","PeriodicalId":95,"journal":{"name":"New Journal of Chemistry","volume":null,"pages":null},"PeriodicalIF":3.3,"publicationDate":"2024-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141523815","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Dmitriy Mertsalov, Dmitriy Shchevnikov, Lala Lovtsevich, Roman A Novikov, Victor N Khrustalev, Mikhail S. Grigoriev, Anna Romanycheva, Anton Shetnev, Olga Bychkova, Alexey Trenin, Vladimir P. Zaytsev
N-Furfuryl allylamines react with a broad range of isocyanates, isothiocyanates, isoselenocyanates with the formation of a 3a,6-epoxyisoindole core in one synthetic stage. The interaction sequence involves two consecutive steps: the nucleophilic addition reaction and the intramolecular Dielse-Alder furanе (IMDAF) reaction. The scope and limitations of the proposed method were thoroughly investigated, and it was revealed that the key [4 + 2] cycloaddition step proceeds through an exo-transition state, giving rise to the exclusive formation of a single diastereomer of the target heterocycle. Dynamic temperature NMR analysis allowed to fully investigating a case of coalescence of NMR signals and determined the coalescence temperature during the transition O → Se. The antimicrobial properties of the obtained compounds against sensitive strains of yeast Candida albicans, fungus Aspergillus niger and bacteria including Staphylococcus aureus, Micrococcus luteus, Pseudomonas fluorescens were identified.
N-糠基烯丙基胺与多种异氰酸酯、异硫氰酸酯和异硒氰酸酯发生反应，在一个合成阶段形成 3a,6-环氧异吲哚核。相互作用顺序包括两个连续步骤：亲核加成反应和分子内 Dielse-Alder 呋喃е（IMDAF）反应。研究人员对所提出方法的范围和局限性进行了深入研究，发现关键的[4 + 2]环加成步骤是通过外蜕变状态进行的，只形成目标杂环的单一非对映异构体。通过动态温度核磁共振分析，可以全面研究核磁共振信号凝聚的情况，并确定 O → Se 转变过程中的凝聚温度。确定了所获化合物对敏感酵母菌白色念珠菌、真菌黑曲霉和细菌（包括金黄色葡萄球菌、黄绿微球菌和荧光假单胞菌）的抗菌特性。
{"title":"The Short Route to Chalcogenurea-substituted 3а,6-Epoxyisoindoles via an Intramolecular Diels–Alder Furan (IMDAF) Reaction. Antibacterial and Antifungal activity","authors":"Dmitriy Mertsalov, Dmitriy Shchevnikov, Lala Lovtsevich, Roman A Novikov, Victor N Khrustalev, Mikhail S. Grigoriev, Anna Romanycheva, Anton Shetnev, Olga Bychkova, Alexey Trenin, Vladimir P. Zaytsev","doi":"10.1039/d4nj01174k","DOIUrl":"https://doi.org/10.1039/d4nj01174k","url":null,"abstract":"N-Furfuryl allylamines react with a broad range of isocyanates, isothiocyanates, isoselenocyanates with the formation of a 3a,6-epoxyisoindole core in one synthetic stage. The interaction sequence involves two consecutive steps: the nucleophilic addition reaction and the intramolecular Dielse-Alder furanе (IMDAF) reaction. The scope and limitations of the proposed method were thoroughly investigated, and it was revealed that the key [4 + 2] cycloaddition step proceeds through an exo-transition state, giving rise to the exclusive formation of a single diastereomer of the target heterocycle. Dynamic temperature NMR analysis allowed to fully investigating a case of coalescence of NMR signals and determined the coalescence temperature during the transition O → Se. The antimicrobial properties of the obtained compounds against sensitive strains of yeast Candida albicans, fungus Aspergillus niger and bacteria including Staphylococcus aureus, Micrococcus luteus, Pseudomonas fluorescens were identified.","PeriodicalId":95,"journal":{"name":"New Journal of Chemistry","volume":null,"pages":null},"PeriodicalIF":3.3,"publicationDate":"2024-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141523816","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Li Xu, Chenfei Zhu, Xiaogang Duan, Lei Bao, Guanglin Wang, Wei Fu
“Waste” is “wealth”: the transformation of biomass waste into high value-added substances holds significant environmental and economic importance. In our work, orange peel was effectively transformed into valuable fluorescent carbon quantum dots (CQDs) by solvothermal treatment. The resultant CQDs displayed favorable dispersion and a mean particle size of 3.14 ± 0.71 nm. Moreover, these CQDs exhibited a characteristic excitation-dependent fluorescence behavior, which can produce the maximum emission wavelength at 506 nm with excitation at 400 nm. Upon the introduction of permanganate (MnO4−), the fluorescence intensity of CQDs diminished gradually caused by the inner filter effect (IFE) as well as the static quenching effect (SQE). The results revealed that the CQDs can serve as a fluorescent probe, which possessed high performance in terms of sensitivity for quantitative analysis of MnO4−, boasting a low detection limit of 3.31 μM. Subsequently, the application of this fluorescent probe in actual water samples was further explored, resulting in a recovery rate between 98.18% and 101.69%, with relative standard deviations (RSDs) ranging from 1.85% to 2.68%, which was highly satisfactory. The portable paper-based sensor, fabricated by depositing CQDs onto filter paper, is capable of quantitatively and visually detecting MnO4− in combination with a smartphone, thus providing a rapid on-site detection tool for MnO4−. As far as we know, this study provides the inaugural account of a smartphone-based portable sensor for visual determination of MnO4− by using biomass waste based CQDs, suggesting its immense potential for real-time monitoring applications.
{"title":"A portable smartphone platform based on fluorescent carbon quantum dots derived from biowaste for on-site detection of permanganate","authors":"Li Xu, Chenfei Zhu, Xiaogang Duan, Lei Bao, Guanglin Wang, Wei Fu","doi":"10.1039/d4nj01987c","DOIUrl":"https://doi.org/10.1039/d4nj01987c","url":null,"abstract":"“Waste” is “wealth”: the transformation of biomass waste into high value-added substances holds significant environmental and economic importance. In our work, orange peel was effectively transformed into valuable fluorescent carbon quantum dots (CQDs) by solvothermal treatment. The resultant CQDs displayed favorable dispersion and a mean particle size of 3.14 ± 0.71 nm. Moreover, these CQDs exhibited a characteristic excitation-dependent fluorescence behavior, which can produce the maximum emission wavelength at 506 nm with excitation at 400 nm. Upon the introduction of permanganate (MnO<small><sub>4</sub></small><small><sup>−</sup></small>), the fluorescence intensity of CQDs diminished gradually caused by the inner filter effect (IFE) as well as the static quenching effect (SQE). The results revealed that the CQDs can serve as a fluorescent probe, which possessed high performance in terms of sensitivity for quantitative analysis of MnO<small><sub>4</sub></small><small><sup>−</sup></small>, boasting a low detection limit of 3.31 μM. Subsequently, the application of this fluorescent probe in actual water samples was further explored, resulting in a recovery rate between 98.18% and 101.69%, with relative standard deviations (RSDs) ranging from 1.85% to 2.68%, which was highly satisfactory. The portable paper-based sensor, fabricated by depositing CQDs onto filter paper, is capable of quantitatively and visually detecting MnO<small><sub>4</sub></small><small><sup>−</sup></small> in combination with a smartphone, thus providing a rapid on-site detection tool for MnO<small><sub>4</sub></small><small><sup>−</sup></small>. As far as we know, this study provides the inaugural account of a smartphone-based portable sensor for visual determination of MnO<small><sub>4</sub></small><small><sup>−</sup></small> by using biomass waste based CQDs, suggesting its immense potential for real-time monitoring applications.","PeriodicalId":95,"journal":{"name":"New Journal of Chemistry","volume":null,"pages":null},"PeriodicalIF":3.3,"publicationDate":"2024-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141523810","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Yuan He, Yun-Hao Yang, Guo-Yu Chen, Lin Li, Lin-Qing Wang, Long-Ke Li, Jian-Yong Wang
Lipid droplets are important organelles in eukaryotic cells and play an integral role in cellular metabolism. Abnormal changes in intracellular lipid droplets are usually associated with the occurrence of many diseases. Studying the changes in lipid droplet status in cells is of great significance for understanding the regulatory mechanism of intracellular lipid metabolism and the pathogenesis of some related diseases. This paper reports a novel lipid droplet fluorescent probe, LDCN. The D-A-D structure of the probe LDCN brings a good TICT effect, which makes the probe have excellent polarity and viscosity sensitivity. In addition, LDCN has excellent selectivity, good pH stability, and a large Stokes shift (114 nm). LDCN showed good co-localization with commercial lipid droplet dyes in both HeLa cells and tobacco seedling leaf cells. The results showed that the probe was able to selectively sense lipid droplets in living cells. Meanwhile, LDCN could also be used for freshness detection of juice drinks.
{"title":"A viscosity-sensitive fluorescent probe with a large Stokes shift for monitoring lipid droplets and its application in cell, tobacco leaf and food detection","authors":"Yuan He, Yun-Hao Yang, Guo-Yu Chen, Lin Li, Lin-Qing Wang, Long-Ke Li, Jian-Yong Wang","doi":"10.1039/d4nj02280g","DOIUrl":"https://doi.org/10.1039/d4nj02280g","url":null,"abstract":"Lipid droplets are important organelles in eukaryotic cells and play an integral role in cellular metabolism. Abnormal changes in intracellular lipid droplets are usually associated with the occurrence of many diseases. Studying the changes in lipid droplet status in cells is of great significance for understanding the regulatory mechanism of intracellular lipid metabolism and the pathogenesis of some related diseases. This paper reports a novel lipid droplet fluorescent probe, LDCN. The D-A-D structure of the probe LDCN brings a good TICT effect, which makes the probe have excellent polarity and viscosity sensitivity. In addition, LDCN has excellent selectivity, good pH stability, and a large Stokes shift (114 nm). LDCN showed good co-localization with commercial lipid droplet dyes in both HeLa cells and tobacco seedling leaf cells. The results showed that the probe was able to selectively sense lipid droplets in living cells. Meanwhile, LDCN could also be used for freshness detection of juice drinks.","PeriodicalId":95,"journal":{"name":"New Journal of Chemistry","volume":null,"pages":null},"PeriodicalIF":3.3,"publicationDate":"2024-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141531808","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Marija Scheuren, Rachel Sommers, Mairead Boucher, Christiane Carlos, Patrick C. Hillesheim
A homologous series of 1,2-dimethylimidazolium-based ionic liquids with halide anions are examined by Hirshfeld surface analysis to draw out key structural details of the cation, allowing for a deep understanding of the structure and interactions present within this class of ionic liquids. With respect to cation structures, three distinct alkyl torsion angles are noted when examining the compounds currently reported within the structural database. These alkyl chains account for the largest percentage of cation···cation close contacts through a combination of H···H and H···π interactions. Further, the halide-containing crystals are contrasted with a hydrated form of the compounds, allowing for detailed examination of the changes in non-covalent interactions within the asymmetric unit. It is noted that for the hydrated compound, hydrogen bonding interactions between the water molecule and cation replace the anion···cation interactions, accounting, in part, for the lower melting points of these hydrated species.
{"title":"A Dime a Dozen: Common Structural Attributes of 1,2-dimethylimidazolium Halide Ionic Liquids","authors":"Marija Scheuren, Rachel Sommers, Mairead Boucher, Christiane Carlos, Patrick C. Hillesheim","doi":"10.1039/d4nj01422g","DOIUrl":"https://doi.org/10.1039/d4nj01422g","url":null,"abstract":"A homologous series of 1,2-dimethylimidazolium-based ionic liquids with halide anions are examined by Hirshfeld surface analysis to draw out key structural details of the cation, allowing for a deep understanding of the structure and interactions present within this class of ionic liquids. With respect to cation structures, three distinct alkyl torsion angles are noted when examining the compounds currently reported within the structural database. These alkyl chains account for the largest percentage of cation···cation close contacts through a combination of H···H and H···π interactions. Further, the halide-containing crystals are contrasted with a hydrated form of the compounds, allowing for detailed examination of the changes in non-covalent interactions within the asymmetric unit. It is noted that for the hydrated compound, hydrogen bonding interactions between the water molecule and cation replace the anion···cation interactions, accounting, in part, for the lower melting points of these hydrated species.","PeriodicalId":95,"journal":{"name":"New Journal of Chemistry","volume":null,"pages":null},"PeriodicalIF":3.3,"publicationDate":"2024-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141523699","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Ramalingan Chennan, Iniyaval Shunmugam, Vadivel Saravanan, Chun-Wai Mai
Molecular hybrids integrating phenothiazine and tetrazolopyrimidine structural motifs (5a-5c, 6a-6c, 7a-7b, 8a and 9a-9b) were designed and synthesized from phenothiazine by adopting a multi-step synthetic strategy involving alkylation, Vilsmeier-Haack, and an one-pot multi-component reactions. Spectroscopic and physical techniques were utilized to realize the structures of all the molecular hybrids. Appreciable radical scavenging potency was realized (up to 82%) for all the chemical entities with respect to a standard, ascorbic acid and the one owning ethyl substituent on the N- of the phenothiazine unit 5a offered the highest potency (~82%) among all the tested ones as evidenced from DPPH radical scavenging evaluation. Also, greater cytotoxic activities were realized for the molecular hybrids 5a-5c, 6a and 6c amongst the ones synthesized and particularly, the hybrid 6a exhibited the highest potency as a result of the method of Cell-Titre Glo Luminescent cytotoxicity evaluation. Besides, an appreciable binding affinity (-8.72 kcal / mol) was resulted for the most potent cytotoxic hybrid 6a when subjected to molecular docking with B-cell lymphoma 2.
{"title":"Tetrazolopyrimidine Tethered Phenothiazine Molecular Hybrids: Synthesis, Biological and Molecular Docking Studies","authors":"Ramalingan Chennan, Iniyaval Shunmugam, Vadivel Saravanan, Chun-Wai Mai","doi":"10.1039/d3nj05817d","DOIUrl":"https://doi.org/10.1039/d3nj05817d","url":null,"abstract":"Molecular hybrids integrating phenothiazine and tetrazolopyrimidine structural motifs (5a-5c, 6a-6c, 7a-7b, 8a and 9a-9b) were designed and synthesized from phenothiazine by adopting a multi-step synthetic strategy involving alkylation, Vilsmeier-Haack, and an one-pot multi-component reactions. Spectroscopic and physical techniques were utilized to realize the structures of all the molecular hybrids. Appreciable radical scavenging potency was realized (up to 82%) for all the chemical entities with respect to a standard, ascorbic acid and the one owning ethyl substituent on the N- of the phenothiazine unit 5a offered the highest potency (~82%) among all the tested ones as evidenced from DPPH radical scavenging evaluation. Also, greater cytotoxic activities were realized for the molecular hybrids 5a-5c, 6a and 6c amongst the ones synthesized and particularly, the hybrid 6a exhibited the highest potency as a result of the method of Cell-Titre Glo Luminescent cytotoxicity evaluation. Besides, an appreciable binding affinity (-8.72 kcal / mol) was resulted for the most potent cytotoxic hybrid 6a when subjected to molecular docking with B-cell lymphoma 2.","PeriodicalId":95,"journal":{"name":"New Journal of Chemistry","volume":null,"pages":null},"PeriodicalIF":3.3,"publicationDate":"2024-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141523696","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
The global rate of anthropogenic carbon dioxide (CO2) emission is rising, which urges the development of efficient carbon capture and storage (CCS) technologies. Among the various CO2 capture methods, adsorption by the Metal-Organic Frameworks (MOFs) linkers has received immense interest as an excellent CO2 adsorbent because of their important role in understanding the interaction mechanism for CO2 adsorption. Here, we have investigated the adsorption of a CO2 molecule at the center and side positions of eight MOF-linkers using molecular cluster models. The interaction between CO2 and the linkers is assessed by computing the binding enthalpy (ΔH) through the first principles-based Density Functional Theory (DFT) with Grimme’s dispersion corrections (i.e., B3LYP-D3) and second-order Møller Plesset Theory (MP2) methods. The results of our investigations revealed that the center and side positions of the FBDC, DFBDC-1, DFBDC-2, and TFBDC linkers, the side position of the DClBDC-2, and the center position of the NDC linkers exhibit favorable physisorption behavior for CO2 adsorption, with the values of ΔH ranging from -12.05 to -14.09 kJ/mol. After lithium (Li) decoration on the pure linkers, CO2 adsorption at the center position of the BDC, FBDC, DClBDC-1 and side position of the BDC, FBDC, DFBDC-1, and DFBDC-2 linkers reflects a strong physisorption behavior with the values of ΔH lying in the range of -34.64 to -35.30 kJ/mol but remains below the energy of a chemical bond (chemisorption), which is required for facile CO2 release. To support our computed results, the Energy Decomposition Analysis (EDA) has been performed and the EDA study reveals that among all the energy components, the contribution of electrostatic and polarization energy components to the ΔH value is the most dominant. The Frontier Molecular Orbital (FMO) analysis demonstrated the stability of the Li-decorated linkers. The results of our investigations will direct toward the development and synthesis of novel porous MOFs with enhanced CO2 adsorption.
{"title":"Designing of Organic Bridging Linkers of Metal-Organic Frameworks for Enhanced Carbon Dioxide Adsorption","authors":"Kahkasha Parveen, Srimanta Pakhira","doi":"10.1039/d4nj01197j","DOIUrl":"https://doi.org/10.1039/d4nj01197j","url":null,"abstract":"The global rate of anthropogenic carbon dioxide (CO2) emission is rising, which urges the development of efficient carbon capture and storage (CCS) technologies. Among the various CO2 capture methods, adsorption by the Metal-Organic Frameworks (MOFs) linkers has received immense interest as an excellent CO2 adsorbent because of their important role in understanding the interaction mechanism for CO2 adsorption. Here, we have investigated the adsorption of a CO2 molecule at the center and side positions of eight MOF-linkers using molecular cluster models. The interaction between CO2 and the linkers is assessed by computing the binding enthalpy (ΔH) through the first principles-based Density Functional Theory (DFT) with Grimme’s dispersion corrections (i.e., B3LYP-D3) and second-order Møller Plesset Theory (MP2) methods. The results of our investigations revealed that the center and side positions of the FBDC, DFBDC-1, DFBDC-2, and TFBDC linkers, the side position of the DClBDC-2, and the center position of the NDC linkers exhibit favorable physisorption behavior for CO2 adsorption, with the values of ΔH ranging from -12.05 to -14.09 kJ/mol. After lithium (Li) decoration on the pure linkers, CO2 adsorption at the center position of the BDC, FBDC, DClBDC-1 and side position of the BDC, FBDC, DFBDC-1, and DFBDC-2 linkers reflects a strong physisorption behavior with the values of ΔH lying in the range of -34.64 to -35.30 kJ/mol but remains below the energy of a chemical bond (chemisorption), which is required for facile CO2 release. To support our computed results, the Energy Decomposition Analysis (EDA) has been performed and the EDA study reveals that among all the energy components, the contribution of electrostatic and polarization energy components to the ΔH value is the most dominant. The Frontier Molecular Orbital (FMO) analysis demonstrated the stability of the Li-decorated linkers. The results of our investigations will direct toward the development and synthesis of novel porous MOFs with enhanced CO2 adsorption.","PeriodicalId":95,"journal":{"name":"New Journal of Chemistry","volume":null,"pages":null},"PeriodicalIF":3.3,"publicationDate":"2024-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141523813","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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