Inorganica Chimica Acta最新文献

英文中文

Carboxylato-bridged linear trinuclear copper(II) ferromagnetic complexes

IF 2.7 3区化学 Q2 CHEMISTRY, INORGANIC & NUCLEAR

Inorganica Chimica Acta

Pub Date : 2024-12-12 DOI: 10.1016/j.ica.2024.122501

Arup Kumar Das , Sukanta Mandal , Narottam Mukhopadhyay , Francesc Lloret , Rabindranath Mukherjee

Three new trinuclear copper(II) complexes [Cu^II₃(L²)₄(2-picolinate)₂(OClO₃)₂](ClO₄)₂·2CH₃COCH₃·2CH₃OH (1), [Cu₃(L²)₄(2-picolinate)₂(CH₃OH)₂(OClO₃)₂](ClO₄)₂ (1a) and [Cu^II₃(L²)₄(2,6-dipicolinate)₂](ClO₄)₂·6CH₃OH·2H₂O (2) (L² = 1-benzyl-[3-(2′-pyridyl)]pyrazole; 2-picolinate = 2-pyridinecarboxylate ion and 2,6-dipicolinate = 2,6-pyridinedicarboxylate ion) have been synthesized and structurally characterized. Complexes 1 and 1a differ only in the terminal Cu(II) coordination; 1 has five- (distorted trigonal-bypyramidal) and 1a has six- (distorted octahedral with additional CH₃OH coordination), due to slightly differing crystallization conditions. In 1 and 1a, the central Cu(II) ion is six-coordinate in which the four equatorial positions (N₂O₂) are occupied by two 2-picolinate ions and two apical positions are occupied by two perchlorate ions. In 2 the central Cu(II) ion is coordinated by two tridentate 2,6-dipicolinate ions. Each terminal Cu(II) ions in 1 and 2 are coordinated by two L² ligands and by an carboxylate O from central Cu(II) bridged by 2-picolinate (μ₂-1,3) in 1 and 1a or 2,6-dipicolinate (μ₂-1,1) in 2 both in the syn-anti mode. The three Cu(II) ions in 1, 1a and 2 are in a grossly linear arrangement. Susceptibility measurements (2–300 K) on 1 and 2 reveal weak ferromagnetic coupling J = 4.01 cm⁻¹ and J = 8.22 cm⁻¹, respectively, leading to a quartet ground state.

{"title":"Carboxylato-bridged linear trinuclear copper(II) ferromagnetic complexes","authors":"Arup Kumar Das , Sukanta Mandal , Narottam Mukhopadhyay , Francesc Lloret , Rabindranath Mukherjee","doi":"10.1016/j.ica.2024.122501","DOIUrl":"10.1016/j.ica.2024.122501","url":null,"abstract":"<div><div>Three new trinuclear copper(II) complexes [CuII3(L2)4(2-picolinate)2(OClO3)2](ClO4)2·2CH3COCH3·2CH3OH (1), [Cu3(L2)4(2-picolinate)2(CH3OH)2(OClO3)2](ClO4)2 (1a) and [CuII3(L2)4(2,6-dipicolinate)2](ClO4)2·6CH3OH·2H2O (2) (L2 = 1-benzyl-[3-(2′-pyridyl)]pyrazole; 2-picolinate = 2-pyridinecarboxylate ion and 2,6-dipicolinate = 2,6-pyridinedicarboxylate ion) have been synthesized and structurally characterized. Complexes 1 and 1a differ only in the terminal Cu(II) coordination; 1 has five- (distorted trigonal-bypyramidal) and 1a has six- (distorted octahedral with additional CH3OH coordination), due to slightly differing crystallization conditions. In 1 and 1a, the central Cu(II) ion is six-coordinate in which the four equatorial positions (N2O2) are occupied by two 2-picolinate ions and two apical positions are occupied by two perchlorate ions. In 2 the central Cu(II) ion is coordinated by two tridentate 2,6-dipicolinate ions. Each terminal Cu(II) ions in 1 and 2 are coordinated by two L2 ligands and by an carboxylate O from central Cu(II) bridged by 2-picolinate (μ2-1,3) in 1 and 1a or 2,6-dipicolinate (μ2-1,1) in 2 both in the syn-anti mode. The three Cu(II) ions in 1, 1a and 2 are in a grossly linear arrangement. Susceptibility measurements (2–300 K) on 1 and 2 reveal weak ferromagnetic coupling J = 4.01 cm−1 and J = 8.22 cm−1, respectively, leading to a quartet ground state.</div></div>","PeriodicalId":13599,"journal":{"name":"Inorganica Chimica Acta","volume":"577 ","pages":"Article 122501"},"PeriodicalIF":2.7,"publicationDate":"2024-12-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143138218","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}

引用次数: 0

Luminescent properties and Hirshfeld surface analyses of two new 3D Zn(II) coordination polymers assembled from isomeric terpyridyl carboxylate derivative and terephthalate ligands

IF 2.7 3区化学 Q2 CHEMISTRY, INORGANIC & NUCLEAR

Inorganica Chimica Acta

Pub Date : 2024-12-10 DOI: 10.1016/j.ica.2024.122497

Fei Yuan , Yu-Tian Du , Sa-Sa Shen , Huai-Ming Hu , Chun-Shen Zhou , Cheng-Fang Qiao , Bao-Yue Cao , Amita Singh , Abhinav Kumar

Two new coordination polymers having compositions [Zn(4-cmopt)(tp)_0.5]_n (1) and [Zn(3-cmopt)(tp)_0.5]_n (2) (4-Hcmopt = 4′-(4-carboxy-methoxyphenyl)-4,2′:6′,4″-terpyridine, 3-Hcmopt = 4′-(4-carboxy-methoxyphenyl)-3,2′:6′,3″-terpyridine and H₂tp = terephthalic acid), have been designed and synthesized by altering the structure features in terpyridine moieties under similar hydrothermal reaction conditions and characterized by elemental analysis, FTIR and single crystal X-ray diffraction techniques. The single crystal X-ray diffraction studies indicate that 1 displays an unusual 3D coordination network which exhibits an intriguing two-fold interpenetrating new (3,4)-connected binodal topological net with the Schläfli symbol of (4.8².10³)(4.8²). While, 2 features an unusual three-fold interpenetrating 3D coordination network displaying an interesting new (3,4)-connected ins topological net with the Schläfli symbol of (6³)(6⁵.8). The structural differences in both CPs provide apt insights into the effect of the positional isomeric structures of terpyridyl derivative ligands on the construction of coordination polymers. Additionally, the thermal stabilities and photoluminescence properties of 1 and 2 have been studied and the Hirshfeld surface analyses have been performed to assess their lattice properties.

{"title":"Luminescent properties and Hirshfeld surface analyses of two new 3D Zn(II) coordination polymers assembled from isomeric terpyridyl carboxylate derivative and terephthalate ligands","authors":"Fei Yuan , Yu-Tian Du , Sa-Sa Shen , Huai-Ming Hu , Chun-Shen Zhou , Cheng-Fang Qiao , Bao-Yue Cao , Amita Singh , Abhinav Kumar","doi":"10.1016/j.ica.2024.122497","DOIUrl":"10.1016/j.ica.2024.122497","url":null,"abstract":"<div><div>Two new coordination polymers having compositions [Zn(4-cmopt)(tp)0.5]n (1) and [Zn(3-cmopt)(tp)0.5]n (2) (4-Hcmopt = 4′-(4-carboxy-methoxyphenyl)-4,2′:6′,4″-terpyridine, 3-Hcmopt = 4′-(4-carboxy-methoxyphenyl)-3,2′:6′,3″-terpyridine and H2tp = terephthalic acid), have been designed and synthesized by altering the structure features in terpyridine moieties under similar hydrothermal reaction conditions and characterized by elemental analysis, FTIR and single crystal X-ray diffraction techniques. The single crystal X-ray diffraction studies indicate that 1 displays an unusual 3D coordination network which exhibits an intriguing two-fold interpenetrating new (3,4)-connected binodal topological net with the Schläfli symbol of (4.82.103)(4.82). While, 2 features an unusual three-fold interpenetrating 3D coordination network displaying an interesting new (3,4)-connected ins topological net with the Schläfli symbol of (63)(65.8). The structural differences in both CPs provide apt insights into the effect of the positional isomeric structures of terpyridyl derivative ligands on the construction of coordination polymers. Additionally, the thermal stabilities and photoluminescence properties of 1 and 2 have been studied and the Hirshfeld surface analyses have been performed to assess their lattice properties.</div></div>","PeriodicalId":13599,"journal":{"name":"Inorganica Chimica Acta","volume":"577 ","pages":"Article 122497"},"PeriodicalIF":2.7,"publicationDate":"2024-12-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143138266","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}

引用次数: 0

Two Anderson-type polyoxometalate-based coordination polymers: Crystal structures and fluorescence properties

IF 2.7 3区化学 Q2 CHEMISTRY, INORGANIC & NUCLEAR

Inorganica Chimica Acta

Pub Date : 2024-12-10 DOI: 10.1016/j.ica.2024.122500

Jing Li, Hongjiang Ren, Jiangtao Li, Yunhui Zhai, Liuchang Wang

In recent years, polymer-based materials have garnered significant attention for their applications in catalysis, optics, and sensing, particularly in the degradation of environmental pollutants and the development of photoluminescent (PL) materials. The synergistic effect between polyoxometalates (POMs) and metal centers has demonstrated excellent catalytic and optical performance, making them widely applied in organic synthesis and pollutant degradation. However, designing metal-polyoxometalate hybrid materials with high structural stability, efficient energy transfer, and multifunctionality remains a challenge. To address this issue, this study investigates two Anderson-type polyoxometalate metal-pyrazinamide hybrids, namely {HNi(L1)[AlMo₆(OH)₆O₁₈]}·4H₂O (1) and {HNi(L2)(H₂O)₂[AlMo₆(OH)₆O₁₈]}·4H₂O (2) (L1 = N,N′-bis(2-pyrazinecarboxamide)-1,2-ethane, L2 = N,N′-bis(2-pyrazinecarboxamide)-1,4-butane). These hybrids were synthesized using hydrothermal techniques and characterized by thermogravimetric analysis (TGA), infrared spectroscopy (IR), single-crystal X-ray diffraction (SCXD), and powder X-ray diffraction (PXRD). Fluorescence performance tests revealed that the coordination between the metal centers and the polyoxometalate framework, along with the hydrogen bond network, imparts high structural rigidity and efficient energy transfer. Both hybrids (1 and 2) exhibited outstanding blue fluorescence performance, indicating their potential applications as fluorescent materials. This study provides an innovative approach by combining the synergistic effects of metal-polyoxometalate frameworks with ligand design, resulting in materials with high structural stability and excellent energy transfer properties. These findings offer new insights for the development of novel fluorescent materials and catalysts.

{"title":"Two Anderson-type polyoxometalate-based coordination polymers: Crystal structures and fluorescence properties","authors":"Jing Li, Hongjiang Ren, Jiangtao Li, Yunhui Zhai, Liuchang Wang","doi":"10.1016/j.ica.2024.122500","DOIUrl":"10.1016/j.ica.2024.122500","url":null,"abstract":"<div><div>In recent years, polymer-based materials have garnered significant attention for their applications in catalysis, optics, and sensing, particularly in the degradation of environmental pollutants and the development of photoluminescent (PL) materials. The synergistic effect between polyoxometalates (POMs) and metal centers has demonstrated excellent catalytic and optical performance, making them widely applied in organic synthesis and pollutant degradation. However, designing metal-polyoxometalate hybrid materials with high structural stability, efficient energy transfer, and multifunctionality remains a challenge. To address this issue, this study investigates two Anderson-type polyoxometalate metal-pyrazinamide hybrids, namely {HNi(L1)[AlMo6(OH)6O18]}·4H2O (1) and {HNi(L2)(H2O)2[AlMo6(OH)6O18]}·4H2O (2) (L1 = N,N′-bis(2-pyrazinecarboxamide)-1,2-ethane, L2 = N,N′-bis(2-pyrazinecarboxamide)-1,4-butane). These hybrids were synthesized using hydrothermal techniques and characterized by thermogravimetric analysis (TGA), infrared spectroscopy (IR), single-crystal X-ray diffraction (SCXD), and powder X-ray diffraction (PXRD). Fluorescence performance tests revealed that the coordination between the metal centers and the polyoxometalate framework, along with the hydrogen bond network, imparts high structural rigidity and efficient energy transfer. Both hybrids (1 and 2) exhibited outstanding blue fluorescence performance, indicating their potential applications as fluorescent materials. This study provides an innovative approach by combining the synergistic effects of metal-polyoxometalate frameworks with ligand design, resulting in materials with high structural stability and excellent energy transfer properties. These findings offer new insights for the development of novel fluorescent materials and catalysts.</div></div>","PeriodicalId":13599,"journal":{"name":"Inorganica Chimica Acta","volume":"577 ","pages":"Article 122500"},"PeriodicalIF":2.7,"publicationDate":"2024-12-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143138264","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}

引用次数: 0

Exploring Cu(II) and Zn(II) complexes of 1,4-naphthoquinoneoxime as bioinspired catalysts for alcohol oxidation

IF 2.7 3区化学 Q2 CHEMISTRY, INORGANIC & NUCLEAR

Inorganica Chimica Acta

Pub Date : 2024-12-10 DOI: 10.1016/j.ica.2024.122499

Vivek Mokashi , Yashodip Jadhav , Sunita Salunke-Gawali , Ray Butcher

The study presents Cu(II) and Zn(II) complexes, specifically [Cu(Phtox)₂] and [Zn(Phtox)₂(H₂O)₂], where Phtox is a redox-active N₂O₂ donor naphthoquinoneoxime-based ligand, 3-hydroxy-4-(hydroxyimino)-2-methylnaphthalen-1(4H)-one. FT-IR, UV–Vis, single crystal X-ray diffraction studies, NMR, cyclic voltammetry, and HRMS characterized complexes. The crystal structure of [Zn(Phtox)₂(H₂O)₂] exhibits distorted octahedral geometry with Zn(II) coordinated by two nitrogen atoms and two oxygen atoms from the ligand along with two axial water molecules. Furthermore, electrochemical studies revealed that for [Cu(Phtox)₂], the oxidation of Cu(0) → Cu(II) occurs at 0.330 V Vs. NHE. Additionally, both complexes were evaluated for their catalytic activity in the aerobic oxidation of alcohols under mild conditions. [Cu(Phtox)₂] showed excellent activity towards selective oxidation of primary alcohols into corresponding aldehyde. However, [Zn(Phtox)₂(H₂O)₂] exhibits no catalytic activity for the same reaction. Mechanistic studies revealed that the oxidation process is coupled with the reduction of O₂, resulting in the formation of H₂O₂.

{"title":"Exploring Cu(II) and Zn(II) complexes of 1,4-naphthoquinoneoxime as bioinspired catalysts for alcohol oxidation","authors":"Vivek Mokashi , Yashodip Jadhav , Sunita Salunke-Gawali , Ray Butcher","doi":"10.1016/j.ica.2024.122499","DOIUrl":"10.1016/j.ica.2024.122499","url":null,"abstract":"<div><div>The study presents Cu(II) and Zn(II) complexes, specifically [Cu(Phtox)2] and [Zn(Phtox)2(H2O)2], where Phtox is a redox-active N2O2 donor naphthoquinoneoxime-based ligand, 3-hydroxy-4-(hydroxyimino)-2-methylnaphthalen-1(4H)-one. FT-IR, UV–Vis, single crystal X-ray diffraction studies, NMR, cyclic voltammetry, and HRMS characterized complexes. The crystal structure of [Zn(Phtox)2(H2O)2] exhibits distorted octahedral geometry with Zn(II) coordinated by two nitrogen atoms and two oxygen atoms from the ligand along with two axial water molecules. Furthermore, electrochemical studies revealed that for [Cu(Phtox)2], the oxidation of Cu(0) → Cu(II) occurs at 0.330 V Vs. NHE. Additionally, both complexes were evaluated for their catalytic activity in the aerobic oxidation of alcohols under mild conditions. [Cu(Phtox)2] showed excellent activity towards selective oxidation of primary alcohols into corresponding aldehyde. However, [Zn(Phtox)2(H2O)2] exhibits no catalytic activity for the same reaction. Mechanistic studies revealed that the oxidation process is coupled with the reduction of O2, resulting in the formation of H2O2.</div></div>","PeriodicalId":13599,"journal":{"name":"Inorganica Chimica Acta","volume":"577 ","pages":"Article 122499"},"PeriodicalIF":2.7,"publicationDate":"2024-12-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143138267","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}

引用次数: 0

Structural evolution and bonding within molybdenum-doped tin clusters, MoSnn (n = 2 – 15)

IF 2.7 3区化学 Q2 CHEMISTRY, INORGANIC & NUCLEAR

Inorganica Chimica Acta

Pub Date : 2024-12-09 DOI: 10.1016/j.ica.2024.122493

José Manuel Guevara-Vela , Miguel Gallegos , Evelio Francisco , Ángel Martín Pendás , Tomás Rocha-Rinza

Tin clusters can form stable, hollow, cage-like structures which are attractive for the fine-tuning and the creation of new materials via the doping of these clusters with a variety of transition metals. Molybdenum is a particularly interesting possibility for doping due to its role in biological nitrogen fixation and its potential use in the improvement of the Haber–Bosch process. Hence, we address herein a detailed study of the structural, energetic, and electronic properties of molybdenum-doped tin clusters (MoSn_n (n = 2 – 15)), using genetic algorithms, density functional theory electronic structure calculations and quantum chemical topology wave function analyses. We considered the last-mentioned type of analyses, because although the properties of metallic nanoclusters depend ultimately on the chemical interactions among their constituent atoms, these studies are scarce. The Quantum Theory of Atoms in Molecules (QTAIM) shows that in MoSn_n clusters with

n ≥ 6

, the Mo atom undergoes electronic charge depletion, as opposed to expectations based on the relative electronegativities of Mo and Sn. This result indicates that the formation of Sn cages significantly increases their electronegativity compared to isolated tin atoms. The Interacting Quantum Atoms energy partition points that the addition of tin atoms to the system strengthen the interaction among themselves, via the covalent contribution of those Sn atoms which are not linked by QTAIM bond paths. Due to the potential use of Mo-doped clusters in nitrogen fixation, we also considered the adsorption of the N₂ molecule by selected clusters and we note that the considered MoSn_n complexes activate strongly the N N bond. Altogether, this study illustrates how the examination of the evolutional structure and chemical bonding scenarios of bimetallic complexes might provide valuable insights for the design of custom-designed materials.

{"title":"Structural evolution and bonding within molybdenum-doped tin clusters, MoSnn (n = 2 – 15)","authors":"José Manuel Guevara-Vela , Miguel Gallegos , Evelio Francisco , Ángel Martín Pendás , Tomás Rocha-Rinza","doi":"10.1016/j.ica.2024.122493","DOIUrl":"10.1016/j.ica.2024.122493","url":null,"abstract":"<div><div>Tin clusters can form stable, hollow, cage-like structures which are attractive for the fine-tuning and the creation of new materials via the doping of these clusters with a variety of transition metals. Molybdenum is a particularly interesting possibility for doping due to its role in biological nitrogen fixation and its potential use in the improvement of the Haber–Bosch process. Hence, we address herein a detailed study of the structural, energetic, and electronic properties of molybdenum-doped tin clusters (MoSnn (n = 2–15)), using genetic algorithms, density functional theory electronic structure calculations and quantum chemical topology wave function analyses. We considered the last-mentioned type of analyses, because although the properties of metallic nanoclusters depend ultimately on the chemical interactions among their constituent atoms, these studies are scarce. The Quantum Theory of Atoms in Molecules (QTAIM) shows that in MoSnn clusters with <math><mi>n ≥ 6</mi></math>, the Mo atom undergoes electronic charge depletion, as opposed to expectations based on the relative electronegativities of Mo and Sn. This result indicates that the formation of Sn cages significantly increases their electronegativity compared to isolated tin atoms. The Interacting Quantum Atoms energy partition points that the addition of tin atoms to the system strengthen the interaction among themselves, via the covalent contribution of those Sn atoms which are not linked by QTAIM bond paths. Due to the potential use of Mo-doped clusters in nitrogen fixation, we also considered the adsorption of the N2 molecule by selected clusters and we note that the considered MoSnn complexes activate strongly the NN bond. Altogether, this study illustrates how the examination of the evolutional structure and chemical bonding scenarios of bimetallic complexes might provide valuable insights for the design of custom-designed materials.</div></div>","PeriodicalId":13599,"journal":{"name":"Inorganica Chimica Acta","volume":"577 ","pages":"Article 122493"},"PeriodicalIF":2.7,"publicationDate":"2024-12-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143138265","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}

引用次数: 0

Synthesis of 1,2,3-triazole-linked silanes and exploration of their anti-bacterial potential via in-silico and in-vitro approach

IF 2.7 3区化学 Q2 CHEMISTRY, INORGANIC & NUCLEAR

Inorganica Chimica Acta

Pub Date : 2024-12-09 DOI: 10.1016/j.ica.2024.122490

Gurjaspreet Singh , Yamini Thakur , Swati Devi , Pallavi Markan , Anurag Dalal , Karampreet Kaur , K.N. Singh , Richa Yadav , Rakesh Sehgal

The arena of search for new antimicrobial drugs holds high importance as the prolonged use of antibiotics leads to drug resistance in the bacterial strains. 1,2,3-triazoles and silanes are known to possess applications in the biological field. Owing to these factors 1,2,3-triazole appended silanes 2a-2d have been synthesized and characterized using ¹H NMR, ¹³C NMR and mass spectrometry and their in-vitro anti-bacterial activity has been studied against the bacterial strains Escherichia coli and Staphylococcus aureus, yielding the best results with triazole 2c against S. aureus. The mode of binding between 2c and the S. aureus bacterial protein (PDB ID: 8H1B) has been studied using molecular docking. The drug-like characteristics and the bioactivity score of the synthesized compounds has been studied using the tools of Molinspiration and PreADMET.

{"title":"Synthesis of 1,2,3-triazole-linked silanes and exploration of their anti-bacterial potential via in-silico and in-vitro approach","authors":"Gurjaspreet Singh , Yamini Thakur , Swati Devi , Pallavi Markan , Anurag Dalal , Karampreet Kaur , K.N. Singh , Richa Yadav , Rakesh Sehgal","doi":"10.1016/j.ica.2024.122490","DOIUrl":"10.1016/j.ica.2024.122490","url":null,"abstract":"<div><div>The arena of search for new antimicrobial drugs holds high importance as the prolonged use of antibiotics leads to drug resistance in the bacterial strains. 1,2,3-triazoles and silanes are known to possess applications in the biological field. Owing to these factors 1,2,3-triazole appended silanes 2a-2d have been synthesized and characterized using 1H NMR, 13C NMR and mass spectrometry and their in-vitro anti-bacterial activity has been studied against the bacterial strains Escherichia coli and Staphylococcus aureus, yielding the best results with triazole 2c against S. aureus. The mode of binding between 2c and the S. aureus bacterial protein (PDB ID: 8H1B) has been studied using molecular docking. The drug-like characteristics and the bioactivity score of the synthesized compounds has been studied using the tools of Molinspiration and PreADMET.</div></div>","PeriodicalId":13599,"journal":{"name":"Inorganica Chimica Acta","volume":"577 ","pages":"Article 122490"},"PeriodicalIF":2.7,"publicationDate":"2024-12-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143138263","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}

引用次数: 0

A highly sensitive method for Cr(VI) sensing in water with a fluorescence probe constructed with the defective UiO-66

IF 2.7 3区化学 Q2 CHEMISTRY, INORGANIC & NUCLEAR

Inorganica Chimica Acta

Pub Date : 2024-12-05 DOI: 10.1016/j.ica.2024.122492

Mingguo Peng , Dechang Zeng , Yang Lu , Erdeng Du , Yanqiu Zhang , Jiajun Fu

By employing concentrated hydrochloric acid as a defect-introducing modulator, a defective UiO-66 with fluorescent properties was synthesized. The structure and fluorescence characteristics of the defective UiO-66 were characterized using an X-ray diffractometer, a thermal gravimetric analyzer, Fourier transform infrared spectrometer, an X-ray photoelectron spectrometer, and a fluorescence spectrophotometer. When excited at 320 nm, the defective UiO-66 displayed robust blue fluorescence in aqueous media, and the fluorescence showed excellent stability under aqueous conditions for 4 days and at different pH levels. Notably, the emission intensity of the defective UiO-66 diminished quickly (within approximately 10 s) in the presence of Cr(VI), demonstrating a obvious quenching effect. Under optimized conditions, the defective UiO-66 can sensitive and selective sensing of Cr(VI), and can quantitatively detect Cr(VI) a linear range of 4–400 μM with a detection limit of 50.5 nM. Mechanism studies revealed that the defective UiO-66 can enrich Cr(VI) at low concentrations in water. Subsequently, fluorescence quenching occurred because of the energy transfer between defective UiO-66 and Cr(VI). Moreover, the defective UiO-66 exhibited successful utilization in real sample analysis for Cr(VI) with a favorable recovery rate and accuracy range.

{"title":"A highly sensitive method for Cr(VI) sensing in water with a fluorescence probe constructed with the defective UiO-66","authors":"Mingguo Peng , Dechang Zeng , Yang Lu , Erdeng Du , Yanqiu Zhang , Jiajun Fu","doi":"10.1016/j.ica.2024.122492","DOIUrl":"10.1016/j.ica.2024.122492","url":null,"abstract":"<div><div>By employing concentrated hydrochloric acid as a defect-introducing modulator, a defective UiO-66 with fluorescent properties was synthesized. The structure and fluorescence characteristics of the defective UiO-66 were characterized using an X-ray diffractometer, a thermal gravimetric analyzer, Fourier transform infrared spectrometer, an X-ray photoelectron spectrometer, and a fluorescence spectrophotometer. When excited at 320 nm, the defective UiO-66 displayed robust blue fluorescence in aqueous media, and the fluorescence showed excellent stability under aqueous conditions for 4 days and at different pH levels. Notably, the emission intensity of the defective UiO-66 diminished quickly (within approximately 10 s) in the presence of Cr(VI), demonstrating a obvious quenching effect. Under optimized conditions, the defective UiO-66 can sensitive and selective sensing of Cr(VI), and can quantitatively detect Cr(VI) a linear range of 4–400 μM with a detection limit of 50.5 nM. Mechanism studies revealed that the defective UiO-66 can enrich Cr(VI) at low concentrations in water. Subsequently, fluorescence quenching occurred because of the energy transfer between defective UiO-66 and Cr(VI). Moreover, the defective UiO-66 exhibited successful utilization in real sample analysis for Cr(VI) with a favorable recovery rate and accuracy range.</div></div>","PeriodicalId":13599,"journal":{"name":"Inorganica Chimica Acta","volume":"577 ","pages":"Article 122492"},"PeriodicalIF":2.7,"publicationDate":"2024-12-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143139121","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}

引用次数: 0

Synthesis, crystal structures, fluorescence properties, theoretical calculations and substitution effect of mono zinc(II) Schiff base complexes

IF 2.7 3区化学 Q2 CHEMISTRY, INORGANIC & NUCLEAR

Inorganica Chimica Acta

Pub Date : 2024-12-05 DOI: 10.1016/j.ica.2024.122494

Jiahui Cao , Zhiyu Jia , Wei Chen , Yangyang Song , Zhou Yu , Yuwei Dong , Yu Ren

Six Schiff base zinc(II) complexes were synthesized using 4-methoxyaniline/3-methyl-4-methoxyaniline, aldehydes with different substituents, and zinc chloride by a one-pot method. Their structures were characterized by FT-IR spectra, ¹H NMR spectra, elemental analysis (EA), and further by single-crystal X-ray diffraction analysis. The crystal structures of complexes Zn1–Zn5 reveal that the zinc(II) center coordinates with two nitrogen and two chlorine atoms, forming a distorted tetrahedron configuration with geometric indices of 0.87–0.90. However, the central metal adopts a five-coordinate trigonal bipyramidal configuration (τ₅ = 0.04) in complex Zn6. Solid-state fluorescence spectroscopy measurements demonstrated that complexes Zn1–Zn6 exhibit the maximum fluorescence emission in the wavelength range of 468–567 nm. Additionally, the substituent groups of the structure can modulate the emission wavelength, which was verified through density functional theory calculations.

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引用次数: 0

Corrigendum to “Conversion constants for redox potentials measured versus different reference electrodes in acetonitrile solutions at 25 °C” by Vitaly V. Pavlishchuk & Anthony W. Addison, [Inorg. Chim. Acta 298 (2000), 97–102]

IF 2.7 3区化学 Q2 CHEMISTRY, INORGANIC & NUCLEAR

Inorganica Chimica Acta

Pub Date : 2024-12-04 DOI: 10.1016/j.ica.2024.122468

Vitaly V. Pavlishchuk , Anthony W. Addison

引用次数: 0

Naphthalimide-piperazine conjugate for selective recognition of thorium(IV) through excimer formation

IF 2.7 3区化学 Q2 CHEMISTRY, INORGANIC & NUCLEAR

Inorganica Chimica Acta

Pub Date : 2024-12-02 DOI: 10.1016/j.ica.2024.122491

Pallabi Mukherjee, Sukriti Mukherjee, Sudeshna Chatterjee, Debasis Das

Single crystal X-ray structurally characterized naphthalimide based piperazine derivative (L4) has been explored for selective optical recognition of thorium(IV) ion. In presence of thorium(IV), two naphthalimide chromophores form excimer to result ‘turn-on’ fluorescence. ¹HNMR, mass spectra and Job’s studies indicate 1:1 (mole ratio) interaction between L4 and thorium(IV).

引用次数: 0

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