Structural Chemistry最新文献_第8页

Remembering Benoit Mandelbrot on his centennial – His fractal geometry changed our view of nature 纪念贝诺伊特-曼德尔布罗诞辰一百周年--他的分形几何改变了我们对自然的看法

IF 2.1 4区化学

Structural Chemistry Pub Date : 2024-03-09 DOI: 10.1007/s11224-024-02290-9

Istvan Hargittai

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A highly porous phosphonocarboxylate metal–organic framework for hydrogen storage 用于储氢的高多孔性膦酰羧酸金属有机框架

IF 2.1 4区化学

Structural Chemistry Pub Date : 2024-03-07 DOI: 10.1007/s11224-024-02305-5

Lan Li, Sa-Sa Xia, Xiao-Jing Hu, Xin-Ni Li, Xusheng Wang, Zhi Chen

{"title":"A highly porous phosphonocarboxylate metal–organic framework for hydrogen storage","authors":"Lan Li, Sa-Sa Xia, Xiao-Jing Hu, Xin-Ni Li, Xusheng Wang, Zhi Chen","doi":"10.1007/s11224-024-02305-5","DOIUrl":"10.1007/s11224-024-02305-5","url":null,"abstract":"<div>A novel metal–organic framework (MOF) denoted as CJLU-L1 has been successfully synthesized and characterized. This MOF was assembled by dicooper paddle-wheel Secondary Building Units (SBUs) and a ligand incorporating a phosphorous group. The structure was solved and analyzed through single crystal X-ray diffraction (SCXRD), revealing a framework with two types of cages with diameters of 5.79 and 6.20 Å. The void volume of CJLU-L1 is calculated to be 8130.5 Å3 per unit cell, which is 66% of the total crystal volume (12,321.4 Å3), as calculated by PLATON after remove of guest solvent in the pores. The Brunauer − Emmett − Teller (BET) surface areas also simulated by poreblazer software to be 1557 m2/g. The CJLU-L1 exhibits high hydrogen adsorption capacity at 77 K and 1 bar. This observation underscores the practical significance of CJLU-L1 in gas adsorption. Additionally, powder X-ray diffraction (PXRD) and infrared spectrum (IR) were performed to prove the phase purity of the CJLU-L1, and thermogravimetric analyses (TGA) was conducted to analyzed to the thermal stability of the CJLU-L1.</div>","PeriodicalId":780,"journal":{"name":"Structural Chemistry","volume":"35 5","pages":"1595 - 1600"},"PeriodicalIF":2.1,"publicationDate":"2024-03-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140054896","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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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Elucidation of the enantiomer migration order of atenolol by theoretical calculations 通过理论计算阐明阿替洛尔对映体的迁移顺序

IF 2.1 4区化学

Structural Chemistry Pub Date : 2024-03-07 DOI: 10.1007/s11224-024-02306-4

Pollyanna P. Maia, Luciana Guimarães, Clebio S. Nascimento Jr.

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DFT computational study of optical properties for bis-Schiff bases of 8-aminoquinoline derivatives and furan-2, 3-di-carbaldehyde 8- 氨基喹啉衍生物和呋喃-2,3-二甲醛双席夫碱光学特性的 DFT 计算研究

IF 2.1 4区化学

Structural Chemistry Pub Date : 2024-03-04 DOI: 10.1007/s11224-024-02296-3

Vahideh Hadigheh Rezvan, Yavar Aminivand

{"title":"DFT computational study of optical properties for bis-Schiff bases of 8-aminoquinoline derivatives and furan-2, 3-di-carbaldehyde","authors":"Vahideh Hadigheh Rezvan, Yavar Aminivand","doi":"10.1007/s11224-024-02296-3","DOIUrl":"10.1007/s11224-024-02296-3","url":null,"abstract":"<div>Optimization of nine bis-Schiff bases derived from 5-substituted-8-aminoquinoline (I) and furan-2, 3-di-carbaldehyde (II) molecules was performed using density functional theory (DFT) in B3LYP/6-311G++ (d, p) level of theory and based on the optimized structures, structural parameters, dipole moments, as well as frontier molecular orbitals of the desired bis-Schiff bases (III) were calculated. The statistical thermodynamic functions, i.e., enthalpy changes (ΔHºr = 10.21 kcalmol−1) and Gibbs energy changes (ΔGºr = 12.62 kcalmol−1) were obtained from the theoretical harmonic frequencies (freq keyword). Each of these imines has four geometrical isomers (ZZ, EZ, ZE, and EE), and their relative stability for III-H was studied. It was found that ZZ (III-H) is the most unstable (9.20 kcalmol−1) in four isomers. To check the nonlinear optical (NLO) properties of these organic compounds the first hyperpolarizability (βtotal) and average polarizability (αave) parameters were calculated. All of these bis-Schiff bases (III) have βtotal values larger than the magnitude of the βtotal value for urea (a standard molecule) and III-NO2 is the best NLO material in studied compounds. So for III-NO2, Mulliken atomic charges analysis, frontier orbitals, and molecular electrostatic potential (MEP) surfaces have been studied.</div>","PeriodicalId":780,"journal":{"name":"Structural Chemistry","volume":"35 5","pages":"1577 - 1587"},"PeriodicalIF":2.1,"publicationDate":"2024-03-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140026052","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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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Computational insight into the Fe(II) chelation of Hibiscetin for the enhanced antioxidant activity 通过计算深入了解木槿素的铁(II)螯合作用对增强抗氧化活性的影响

IF 2.1 4区化学

Structural Chemistry Pub Date : 2024-03-02 DOI: 10.1007/s11224-024-02304-6

C. Ragi, K. Muraleedharan

{"title":"Computational insight into the Fe(II) chelation of Hibiscetin for the enhanced antioxidant activity","authors":"C. Ragi, K. Muraleedharan","doi":"10.1007/s11224-024-02304-6","DOIUrl":"10.1007/s11224-024-02304-6","url":null,"abstract":"<div>Hibiscetin, a major bioactive ingredient of Hibiscus sabdariffa, exhibits numerous pharmacological actions and five metal-chelating sites. Since flavonoids play a vital role in scavenging or reducing the toxicity of redox-active metal ions, the chelation of Fe2+ cation by the flavonoid Hibiscetin was examined using the DFT method carried out at the M06-2X/6-311+G(d, p)/LANL2DZ level of theory in the aqueous phase. All the complexed species derived from neutral and deprotonated ligand forms were considered. The results show that the oxygen atoms of the di-deprotonated catechol moiety at the C-7 and C-8 positions of Hibiscetin interact best with the Fe2+ ion among the possible chelation sites on Hibiscetin. The stability of the most stable complex, HIB-[7-8] -Fe2+, was validated by Frontier molecular orbital, Natural bond orbital, and natural population reports. The topological analysis indicated the electrostatic interaction between the oxygen atoms of Hibiscetin and the metal ion in the complex. The investigation of the radical scavenging capabilities in gas, water, and benzene media proved the superior antioxidant activity of the most stable complex of Hibiscetin and Fe2+ ion when compared to parent flavonoid. The hydrogen atom transfer (HAT), single-electron transfer followed by proton transfer (SET-PT), and sequential proton-loss electron transfer (SPLET) mechanisms were studied, and the HAT mechanism was found to be the most effective radical scavenging mechanism in the gas and non-polar solvent and the SPLET mechanism in the polar solvent. The best site for radical attack is identified to be 4'-OH.</div>","PeriodicalId":780,"journal":{"name":"Structural Chemistry","volume":"35 5","pages":"1563 - 1575"},"PeriodicalIF":2.1,"publicationDate":"2024-03-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140017400","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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

Theoretical study on the structures and properties of (HF)nH2O (n = 1–9) composite clusters 关于 (HF)nH2O (n = 1-9) 复合团簇结构和性质的理论研究

IF 2.1 4区化学

Structural Chemistry Pub Date : 2024-03-02 DOI: 10.1007/s11224-024-02303-7

Zhimei Tian, Qianqian Liu, Guotai Ma, Chongfu Song, Junxian Zhao

{"title":"Theoretical study on the structures and properties of (HF)nH2O (n = 1–9) composite clusters","authors":"Zhimei Tian, Qianqian Liu, Guotai Ma, Chongfu Song, Junxian Zhao","doi":"10.1007/s11224-024-02303-7","DOIUrl":"10.1007/s11224-024-02303-7","url":null,"abstract":"<div>In this paper, the structures and properties of (HF)nH2O (n = 1–9) clusters are studied by the combination of genetic algorithm (GA) and density functional theory(GDF) method. The structures are optimized at B3LYP/6–311++G(d,p) level. The refined energies are computed at CCSD(t)/aug-cc-pVDZ level. Infrared spectrum analysis, charge analysis, orbital analysis, and stability analysis are performed on the most stable configurations of each size. Lower-lying structures are obtained for (HF)nH2O (n = 5,6) clusters. (HF)7H2O cluster has special ability based on stability analysis. NCI analysis is conducted on the global optimal structure of all size clusters, and it is found that there are obvious hydrogen bonds in the clusters. Hydrogen bonding is an important factor in stabilizing (HF)nH2O (n = 1–9) composite clusters. The studied clusters can be divided into two categories: non-ionic clusters (HF)nH2O (n = 1–5) and ionic clusters (n = 6–9).</div>","PeriodicalId":780,"journal":{"name":"Structural Chemistry","volume":"35 5","pages":"1551 - 1561"},"PeriodicalIF":2.1,"publicationDate":"2024-03-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140017366","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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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Exploring two distinct crystallization pathways of pyridinoyl-hydrazone derivatives of isosteviol: true and pseudosymmetric homochiral motifs 探索异雌甾醇的吡啶酰-腙衍生物的两种不同结晶途径：真正的和假对称的同手性图案

IF 2.1 4区化学

Structural Chemistry Pub Date : 2024-02-29 DOI: 10.1007/s11224-024-02287-4

Daria P. Gerasimova, Robert R. Fayzullin, Olga V. Andreeva, Olga A. Lodochnikova

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Structural studies of mononuclear yttrium and lutetium complexes bearing anthracenide and polyphenyl-substituted cyclopentadienyl ligands 含蒽和多苯基取代环戊二烯配体的单核钇和镥配合物的结构研究

IF 2.1 4区化学

Structural Chemistry Pub Date : 2024-02-28 DOI: 10.1007/s11224-023-02264-3

Daniil A. Bardonov, Darina I. Nasyrova, Dmitrii M. Roitershtein, Konstantin A. Lyssenko, Mikhail E. Minyaev

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A proposed process for trichlorfon and β-cyclodextrinInclusion complexation by DFT investigation 通过 DFT 研究提出的敌百虫与 β-环糊精络合过程

IF 2.1 4区化学

Structural Chemistry Pub Date : 2024-02-27 DOI: 10.1007/s11224-024-02300-w

Faiza Chekkal, Noura Naili, Amina Benaissa, Mohamed Amine Zerizer, Bachir Zouchoune, Nawel Redjem

{"title":"A proposed process for trichlorfon and β-cyclodextrinInclusion complexation by DFT investigation","authors":"Faiza Chekkal, Noura Naili, Amina Benaissa, Mohamed Amine Zerizer, Bachir Zouchoune, Nawel Redjem","doi":"10.1007/s11224-024-02300-w","DOIUrl":"10.1007/s11224-024-02300-w","url":null,"abstract":"<div>The current investigation uses the density functional theory (DFT) with the M06-2X functional and 6-31G (d, p) basis set to examine the interaction between trichlorfon (TCF) and the cavity of β-cyclodextrin (β-CD). The primary objective of our study is to gain an insight into the molecular characteristics of this interaction by analyzing quantum parameters such as the HOMO–LUMO gap, the HOMO, and the LUMO. Two potential encapsulation modes, designated as A and B models, were identified for TCF. The thermodynamic assessments including complexation energies and alterations in enthalpy, entropy, and Gibbs free energy indicate a stable and advantageous encapsulation procedure. The independent gradient model (IGMH) provides insights into the non-covalent interactions in developing the TCF@β-CD complex. The observed stability can be mainly attributed to a significant intermolecular hydrogen bond emphasized by the NBO and EDA and weak van der Waals forces. The results of our study indicate that β-CD as macrocycle has the potential to be a suitable trap for trichlorfon.</div>","PeriodicalId":780,"journal":{"name":"Structural Chemistry","volume":"35 5","pages":"1539 - 1549"},"PeriodicalIF":2.1,"publicationDate":"2024-02-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140003368","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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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Molecular and supramolecular structures of new 5-phenyl-1H-pyrrol-2-carbonyl azide 新型 5-苯基-1H-吡咯-2-羰基叠氮化物的分子和超分子结构

IF 2.1 4区化学

Structural Chemistry Pub Date : 2024-02-26 DOI: 10.1007/s11224-024-02302-8

Tatiana N. Borodina, Vladimir I. Smirnov, Tatiana E. Fedorova, Elena A. Gyrgenova, Andrey V. Ivanov

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