Journal of Molecular Structure最新文献_第3页

Ionic liquid-catalyzed, microwave-assisted green synthesis of novel Coumarin-Schiff bases: Characterization, molecular docking, biological and DFT studies

IF 4 2区化学

Journal of Molecular Structure Pub Date : 2024-11-25 DOI: 10.1016/j.molstruc.2024.140853

Sunita Kurahatti , Athmanand Anchi , Manohar R. Rathod , Geeta M. Pawashe , Rajesh G. Kalkhambkar , Mahaveer D. Kurkuri

{"title":"Ionic liquid-catalyzed, microwave-assisted green synthesis of novel Coumarin-Schiff bases: Characterization, molecular docking, biological and DFT studies","authors":"Sunita Kurahatti , Athmanand Anchi , Manohar R. Rathod , Geeta M. Pawashe , Rajesh G. Kalkhambkar , Mahaveer D. Kurkuri","doi":"10.1016/j.molstruc.2024.140853","DOIUrl":"10.1016/j.molstruc.2024.140853","url":null,"abstract":"<div><div>A microwave assisted green protocol for the synthesis of coumarin-linked novel Schiff base compounds (CSB-I and CSB-II) were demonstrated by employing [TMG][OAc] ionic liquid (IL) as dual catalyst and solvent. The resulted compounds were characterized by several spectroscopic techniques such as FT-IR, <sup>1</sup>H NMR, <sup>13</sup>C NMR and GC–MS. The efficiency of the ionic liquid employed is evaluated by recycle and reuse of the same for number of cycles (upto 5). The HOMO and LUMO energy levels for each Schiff base were meticulously calculated using Density Functional Theory (DFT). The electrophilic and nucleophilic sites were identified by Molecular Electrostatic Potential (MESP) 3D plots, based on DFT computational analysis. Further, Global Chemical Reactivity Descriptor (GCRD) parameters including chemical potential (μ), chemical hardness (ղ), softness (S), electrophilicity index (ω) and electronegativity (χ) were also evaluated with precision. The molecular docking studies were also performed to evaluate the behavior of binding interaction of new Schiff bases (CSB-I and CSB-II) with mevalonate-5-diphosphatedecarboxylase (PDB ID: <span><span>1FI4</span><svg><path></path></svg></span>) and human lanosterol 14-alpha-demethylase, CYP51 (PDB ID: <span><span>3LD6</span><svg><path></path></svg></span>) proteins. The outcome of this study reveals that CSB-I exhibited strong binding to both the proteins as compared to CSB-II. The antibacterial study revealed that CSB-I was highly effective against both Gram-positive and Gram-negative bacteria, while CSB-II showed moderate activity. In antifungal studies, both the compounds showed excellent activity profiles against yeast fungi, while both had only moderate effects on filamentous fungi.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1324 ","pages":"Article 140853"},"PeriodicalIF":4.0,"publicationDate":"2024-11-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142757423","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

Synthesis, structure, thermal, spectroscopic and theoretical investigations on novel nonlinear metal-organic hexa-aqua magnesium creatinium sulphate single crystal

IF 4 2区化学

Journal of Molecular Structure Pub Date : 2024-11-25 DOI: 10.1016/j.molstruc.2024.140887

Y.K. Pratheesha Mol , S. Vinu , S. Keerthi Gopakumar , S. Sindhusha , R. Sheela Christy , G. Vinitha

引用次数: 0

Synthesis of magnetic Fe3O4@g-C3N4–SO3H composite and its application for the synthesis of α-amido alkyl-β-naphthols

IF 4 2区化学

Journal of Molecular Structure Pub Date : 2024-11-25 DOI: 10.1016/j.molstruc.2024.140888

Dominic S. Dias , Anita S. Tilve , Rajendra N. Shirsat , S.G. Tilve

{"title":"Synthesis of magnetic Fe3O4@g-C3N4–SO3H composite and its application for the synthesis of α-amido alkyl-β-naphthols","authors":"Dominic S. Dias , Anita S. Tilve , Rajendra N. Shirsat , S.G. Tilve","doi":"10.1016/j.molstruc.2024.140888","DOIUrl":"10.1016/j.molstruc.2024.140888","url":null,"abstract":"<div><div>Magnetically separable g-C<sub>3</sub>N<sub>4</sub> composite functionalized with SO<sub>3</sub>H groups (Fe<sub>3</sub>O<sub>4</sub>@g-C<sub>3</sub>N<sub>4</sub>–SO<sub>3</sub>H) was synthesized by polymerizing melamine on commercial nano Fe<sub>3</sub>O<sub>4</sub> to prepare magnetic g-C<sub>3</sub>N<sub>4</sub> followed by sulfonation. Catalytic activity of this composite was checked for the synthesis of fifteen α-amido alkyl-β-naphthols under solvent free conditions. The prepared catalyst exhibited excellent activity with an appreciable yield (60–93 %) in a short duration of time (15–240 min). The catalyst was active towards wide range of aromatic, heterocyclic as well as aliphatic aldehydes. The catalyst was recovered using an external magnetic field and reused for four consecutive cycles without any appreciable loss in its catalytic activity. Physical structure of the composite was studied by SEM and TEM analysis and the crystal structure by powder XRD. Surface area and porosity were determined using nitrogen adsorption-desorption via BET analysis. Elemental composition was determined by SEM-EDS and CHNS analysis. Acidity was measured using an ammonia temperature programme desorption technique and pH determination by back titration. Functional groups were studied by FTIR and thermal stability by TGA-DTA.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1324 ","pages":"Article 140888"},"PeriodicalIF":4.0,"publicationDate":"2024-11-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142757529","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

Highly efficient arsenate removal using novel La-GO/B granules: Performance evaluation and mechanistic exploration in simulated real water system

IF 4 2区化学

Journal of Molecular Structure Pub Date : 2024-11-24 DOI: 10.1016/j.molstruc.2024.140900

Lakshmi Prasanna Lingamdinne, Segyeong Kim, Janardhan Reddy Koduru, Yoon-Young Chang

{"title":"Highly efficient arsenate removal using novel La-GO/B granules: Performance evaluation and mechanistic exploration in simulated real water system","authors":"Lakshmi Prasanna Lingamdinne, Segyeong Kim, Janardhan Reddy Koduru, Yoon-Young Chang","doi":"10.1016/j.molstruc.2024.140900","DOIUrl":"10.1016/j.molstruc.2024.140900","url":null,"abstract":"<div><div>This study addresses the primary challenge in arsenate [As(V)] remediation: developing an adsorbent that offers abundant active sites, high affinity, and capacity for As(V) removal while ensuring contaminant levels remain within safe limits. It introduces lanthanum oxide-modified graphene oxide/bentonite (La-GO/B) granules, synthesized in a porous sodium alginate matrix, which exhibit efficient As(V) removal. The granules maintain consistent performance across a pH range of 3–6 and are unaffected by competing ions, demonstrating robustness in complex water environments. With a Langmuir adsorption capacity of 138.45 mg/g at pH 6.0, they retain substantial capacity after five adsorption-desorption cycles. X-ray photoelectron spectroscopy and experimental analysis confirm inner-sphere complexation between As(V) and lanthanum as the main adsorption mechanism. The granules release no detectable lanthanum or by-products, ensuring safety and stability. In fixed-bed column tests, they treat up to 3,800 bed volumes of water, maintaining arsenate concentrations below WHO permissible limits, establishing La-GO/B granules as a promising arsenate adsorbent for water treatment applications.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1324 ","pages":"Article 140900"},"PeriodicalIF":4.0,"publicationDate":"2024-11-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142748194","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

Synthesis, spectroscopical and DFT studies on third order NLO crystal: Sodium bis(malonato)borate monohydrate (SBMBM)

IF 4 2区化学

Journal of Molecular Structure Pub Date : 2024-11-24 DOI: 10.1016/j.molstruc.2024.140886

R. Selvi , G. Gokila , G. Vinitha , R.S. Sundararajan

{"title":"Synthesis, spectroscopical and DFT studies on third order NLO crystal: Sodium bis(malonato)borate monohydrate (SBMBM)","authors":"R. Selvi , G. Gokila , G. Vinitha , R.S. Sundararajan","doi":"10.1016/j.molstruc.2024.140886","DOIUrl":"10.1016/j.molstruc.2024.140886","url":null,"abstract":"<div><div>The single crystal of sodium bis(malonato)borate monohydrate (SBMBM) was grown using the Slow Evaporation Solution Technique(SEST). To analyze the crystal lattice parameters of the grown SBMBM crystal, Single Crystal X-Ray Diffraction analysis were used. The results shows that the crystal belongs to Triclinic crystal system with space group P2<sub>1</sub>/n with lattice parameters <em>A</em> = 7.9058 (4) Å, <em>B</em> = 8.2979 (5) Å, and C = 14.6473 (9) Å, where α = 90°, β = 101.565 (2)°, and γ = 90° The theoretical calculation utilizing HF/LANL2DZ and the experimental results agree rather well. The molecular optimized geometry, FT-IR, and the energy gap between the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) were calculated using the HF/LANL2DZ basis set. The several functional groups in the SBMBM crystal are investigated by FT-IR spectrum. Studies of UV–visible NIR transmittance indicate that the crystal has a high transmittance throughout the whole visible spectrum. Using the Z-scan technique, third-order nonlinear optical (NLO) property of SBMBM crystal is analysed, and the linear and nonlinear refractive index are computed. χ<sup>3</sup> = 4.49 × 10<sup>−6</sup>esu is the third-order nonlinear optical susceptibility.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1324 ","pages":"Article 140886"},"PeriodicalIF":4.0,"publicationDate":"2024-11-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142757530","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

Pyridinedicarboxylate appended yttrium-organic framework for effective iodine capture and dye adsorption

IF 4 2区化学

Journal of Molecular Structure Pub Date : 2024-11-24 DOI: 10.1016/j.molstruc.2024.140899

Younes S.A. Ghanem , M. Zeeshan , M. Shahid , Khalil M.A. Qasem , Mansour A.S. Salem , M.T.A. Qashqoosh

{"title":"Pyridinedicarboxylate appended yttrium-organic framework for effective iodine capture and dye adsorption","authors":"Younes S.A. Ghanem , M. Zeeshan , M. Shahid , Khalil M.A. Qasem , Mansour A.S. Salem , M.T.A. Qashqoosh","doi":"10.1016/j.molstruc.2024.140899","DOIUrl":"10.1016/j.molstruc.2024.140899","url":null,"abstract":"<div><div>The effective capture of iodine, a byproduct of nuclear fission, is paramount for environmental safety. This study introduces a novel metal-organic framework (MOF), [Y<sub>2</sub>(pdc)<sub>4</sub>(Me<sub>2</sub>NH<sub>2</sub>)<sub>2</sub>]<sub>n</sub>, <strong>YS-2</strong>, synthesized through a solvothermal reaction involving yttrium metal ions and 2,5-pyridine dicarboxylic acid. The MOF is characterized by its unique scu-3,6-I41/amd and dia; 4/6/c1; sqc6 topology and orthorhombic crystal system. <strong>YS-2</strong> exhibits remarkable iodine adsorption capabilities in both vapor and solution phases, measuring 289.53 and 660 mg/g, respectively. Its structural features, including the presence of aromatic rings containing heteroatoms, contribute to its superior performance in capturing iodine. Furthermore, <strong>YS-2</strong> demonstrates a remarkable ability to remove dye pollutants, such as methylene blue, from aqueous solutions. This research highlights the potential of <strong>YS-2</strong> as a promising material for addressing environmental challenges associated with iodine contamination and water pollution. The better adsorption properties of <strong>YS-2</strong> provide insights into its potential applications in environmental remediation.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1324 ","pages":"Article 140899"},"PeriodicalIF":4.0,"publicationDate":"2024-11-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142757522","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

A comprehensive exploration of the structural, vibrational, optical, and thermal properties of 2, 4, 6-triamino-1, 3, 5-triazinium perchlorate monohydrate layered hybrid ionic material

IF 4 2区化学

Journal of Molecular Structure Pub Date : 2024-11-24 DOI: 10.1016/j.molstruc.2024.140903

Mourad Latoui , Hakima Chenafa AitYoucef , Fatiha Benghanem , Lotfi Boudjema , Riadh Bourzami

{"title":"A comprehensive exploration of the structural, vibrational, optical, and thermal properties of 2, 4, 6-triamino-1, 3, 5-triazinium perchlorate monohydrate layered hybrid ionic material","authors":"Mourad Latoui , Hakima Chenafa AitYoucef , Fatiha Benghanem , Lotfi Boudjema , Riadh Bourzami","doi":"10.1016/j.molstruc.2024.140903","DOIUrl":"10.1016/j.molstruc.2024.140903","url":null,"abstract":"<div><div>New single-crystal hybrid material: 2,4,6-triamino-1,3,5-triazinium perchlorate monohydrate was synthesized and comprehensively characterized. Its structure was affined by single-crystal XRD, revealing P<sub>1</sub><sup>−</sup> triclinic system, cell parameters <em>a</em> = 5.6698(4), <em>b</em> = 7.5566(6), <em>c</em> = 11.9230(9)Å, <em>β</em> = 94.527(3) and filling rate <em>Z</em> = 2. The supramolecular 3D-network was investigated, attributing a layered structure like along z-direction, formed by bi-organic by bi-inorganic supramolecular layers. The Hirshfeld surface analysis was employed to examine the intermolecular interactions, identifying O∙∙∙H/H∙∙∙O and N∙∙∙H/H∙∙∙N contacts as the most prominent, each contributing 66.1 % to the overall interaction profile. The material exhibits transparency in the near-UV and visible regions. The FT-IR spectroscopy was used to analyze vibrational modes, while the TGA/DTG analysis indicates a multi-stage decomposition process, with thermal stability up to 315 °C.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1324 ","pages":"Article 140903"},"PeriodicalIF":4.0,"publicationDate":"2024-11-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142748107","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

Broadband near-infrared emission of Cr3+ doped Zn7Sb2O12 phosphors for night vision imaging system sources

IF 4 2区化学

Journal of Molecular Structure Pub Date : 2024-11-24 DOI: 10.1016/j.molstruc.2024.140827

Feifeng Huang, Yuqing Yan, Guanyu Zhu, Yi Zhang, Zhexuan Gao, Mingwei Fu, Ying Tian, Degang Deng, Shiqing Xu

引用次数: 0

Exploring the influence of emissive centers in mono and dinuclear europium(III) complexes for advance lighting applications: Synthesis, characterization and computational modelling

IF 4 2区化学

Journal of Molecular Structure Pub Date : 2024-11-24 DOI: 10.1016/j.molstruc.2024.140841

Vandana Aggarwal , Devender Singh , Shri Bhagwan , Raman Kumar Saini , Komal Jakhar , Rajender Singh Malik , Parvin Kumar , Jayant Sindhu

{"title":"Exploring the influence of emissive centers in mono and dinuclear europium(III) complexes for advance lighting applications: Synthesis, characterization and computational modelling","authors":"Vandana Aggarwal , Devender Singh , Shri Bhagwan , Raman Kumar Saini , Komal Jakhar , Rajender Singh Malik , Parvin Kumar , Jayant Sindhu","doi":"10.1016/j.molstruc.2024.140841","DOIUrl":"10.1016/j.molstruc.2024.140841","url":null,"abstract":"<div><div>The combination of 4,4,4-trifluoro-1-phenyl-1,3-butanedione (TFPB) and pyrazine (pyz) with Eu<sup>3+</sup> ions results in the formation of two distinct types of complexes, characterized by general formulae [Eu(TFPB)<sub>3</sub>(L)<sub>2</sub>] (here, L is either H<sub>2</sub>O or pyrazine) and [(Eu(TFPB)<sub>3</sub>)<sub>2</sub>pyz]. The impact of surrounding environment on the photophysical properties of synthesized complexes was thoroughly examined. Photoluminescence (PL) analysis revealed the dominance of electric dipole (ED) transition (<sup>5</sup>D<sub>0</sub>→<sup>7</sup>F<sub>2</sub>) in these complexes. Theoretical calculations <em>via</em> Judd-Ofelt analysis were also performed. These complexes exhibit visible luminescence in both solid and solvated forms. Notably, the luminescence intensity of prepared dinuclear complex is found to be manifolds greater than its mononuclear analogues, affirming the contribution of both metal centers towards emission intensity. Furthermore, the absence of ligand centered emission in prepared complexes suggests the effective energy transfer from coordinated moieties to metal center. CIE color coordinates of prepared Eu(III) complexes, in both solid and solution media, exhibited intense red emission. DFT calculations were conducted to elucidate the distribution of electronic density in synthesized complexes. Additionally, a comprehensive analysis of these complexes, including IR, UV, NMR, thermogravimetry and cyclic voltammetry was conducted.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1324 ","pages":"Article 140841"},"PeriodicalIF":4.0,"publicationDate":"2024-11-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142757424","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

Highly enhanced electro-catalytic behavior of an amide functionalized Cu(II) coordination polymer on OER at large current densities

IF 4 2区化学

Journal of Molecular Structure Pub Date : 2024-11-24 DOI: 10.1016/j.molstruc.2024.140852

Sheereen Afaq , Faheem Ashiq , Waseem Shoukat , Wasif Mehmood Ahmed Malik , Muhammad Ismail , Abdul Ghafoor , Zohaib Ashraf , Muhammad Sajjad , Francis Verpoort , Adeel Hussain Chughtai

{"title":"Highly enhanced electro-catalytic behavior of an amide functionalized Cu(II) coordination polymer on OER at large current densities","authors":"Sheereen Afaq , Faheem Ashiq , Waseem Shoukat , Wasif Mehmood Ahmed Malik , Muhammad Ismail , Abdul Ghafoor , Zohaib Ashraf , Muhammad Sajjad , Francis Verpoort , Adeel Hussain Chughtai","doi":"10.1016/j.molstruc.2024.140852","DOIUrl":"10.1016/j.molstruc.2024.140852","url":null,"abstract":"<div><div>Extensive utilization of fossil fuels has led to their swift exhaustion, causing an escalating energy dilemma and significant environmental apprehensions. This situation has spurred advancement of sustainable energy conversion systems. Electrochemical water splitting is viewed as a capable method for generating hydrogen and oxygen intended for diverse electrochemical energy apparatus. A proficient, multifunctional electro-catalyst capable of facilitating both OERs) and HERs is of paramount importance. In this work, we report Cu-MOF electro-catalyst synthesized via the solvothermal route engaging OER activity using nickel foam (NF) in a 1 M KOH solution. Several analytical techniques were used to investigate the electro-catalysts BET, PXRD, FTIR and oxidation states. The water-splitting evaluation of the LOCOM-1 demonstrated exceptional oxygen activity concerning OER (oxygen evolution reaction), showcasing to extent a current density of 10 mAcm<sup>−2</sup> a reduced of 286 mV over potential. Additionally, it exhibited a diminished onset potential of 1.37 V attributable towards a decreased Tafel slope of 44.50 mVdec<sup>−1</sup>, and a proton couple electron transfer (PCET) channel that is stable over an extended period of time (1000 cycles of cyclic voltammetry and 40 h of chronoamperometry). Therefore, this current endeavour might offer a new prospect or pathway for exploring the OER (Oxygen Evolution Reaction).</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1324 ","pages":"Article 140852"},"PeriodicalIF":4.0,"publicationDate":"2024-11-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142748100","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