发布求助
文献互助 智能选刊 最新文献

Structural Chemistry最新文献

筛选
英文 中文
Self-consistent basis set extrapolation of Hartree–Fock energies Hartree-Fock能量的自洽基集外推
IF 2.2 4区 化学
Structural Chemistry Pub Date : 2025-06-28 DOI: 10.1007/s11224-025-02542-2
Dorka Náfrádi, Mihály Kállay
{"title":"Self-consistent basis set extrapolation of Hartree–Fock energies","authors":"Dorka Náfrádi,&nbsp;Mihály Kállay","doi":"10.1007/s11224-025-02542-2","DOIUrl":"10.1007/s11224-025-02542-2","url":null,"abstract":"<div><p>A self-consistent approach is proposed for the basis set extrapolation of Hartree–Fock (HF) energies. Similar to existing extrapolation techniques, our scheme is based on convergent basis set hierarchies such as correlation-consistent basis sets. However, unlike the former, which utilize two or more HF energies obtained in separate HF calculations, the present method approximates the complete basis set limit HF energy in a single self-consistent field calculation minimizing a simple energy functional. Our benchmark results demonstrate that the performance of the self-consistent extrapolation approach is very similar to that of the conventional ones. The major advantage of the self-consistent technique is that the variational nature of the extrapolated energy facilitates the evaluation of analytic derivatives.</p></div>","PeriodicalId":780,"journal":{"name":"Structural Chemistry","volume":"36 5","pages":"1539 - 1546"},"PeriodicalIF":2.2,"publicationDate":"2025-06-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://link.springer.com/content/pdf/10.1007/s11224-025-02542-2.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145122486","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Vertexane and related molecules: a computational exploration with contemporary quantum chemistry methods 顶点烷及相关分子：当代量子化学方法的计算探索
IF 2.2 4区 化学
Structural Chemistry Pub Date : 2025-06-10 DOI: 10.1007/s11224-025-02524-4
Fabio Pichierri
{"title":"Vertexane and related molecules: a computational exploration with contemporary quantum chemistry methods","authors":"Fabio Pichierri","doi":"10.1007/s11224-025-02524-4","DOIUrl":"10.1007/s11224-025-02524-4","url":null,"abstract":"<div><p>Contemporary quantum chemistry methods are the legacy of pioneers like John A. Pople, a Nobel Prize winner in 1998. Using such methods, we investigate the open-cage hydrocarbon derived from cubane upon removal of one of its CH moieties located at the vertex of the carbon skeleton. This hydrocarbon has <i>C</i><sub><i>3v</i></sub> symmetry and, following a geometric analogy, is termed vertexane (VA). The halogen derivatives of VA, obtained by replacing the apical hydrogen atom with a halogen, and their organotin congeners with a tin-halogen bond are polar molecules which represent novel building blocks in the design of tomorrow’s materials. The covalently-bonded dimers of VA are also explored, one is dumbbell-shaped while the other is a caged hydrocarbon of intermediate composition between those of cubane and dodecahedrane. </p></div>","PeriodicalId":780,"journal":{"name":"Structural Chemistry","volume":"36 5","pages":"1547 - 1556"},"PeriodicalIF":2.2,"publicationDate":"2025-06-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145121712","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
Computational study of the bonding in η3-propargyl complexes of platinum and related species using MO, NBO, and QTAIM analysis 用MO， NBO和QTAIM分析计算了铂及其相关物质的η - 3-丙炔配合物的键合
IF 2.2 4区 化学
Structural Chemistry Pub Date : 2025-06-10 DOI: 10.1007/s11224-025-02521-7
John P. Graham
{"title":"Computational study of the bonding in η3-propargyl complexes of platinum and related species using MO, NBO, and QTAIM analysis","authors":"John P. Graham","doi":"10.1007/s11224-025-02521-7","DOIUrl":"10.1007/s11224-025-02521-7","url":null,"abstract":"<div><p>Density functional theoretical calculations are used to investigate the nature of the metal–ligand bonding in the η<sup>3</sup>-propargyl complexes of Pt(II) and related species. Of particular interest are the interactions between the central propargyl C atom and the Pt centre. Experimental data has shown that the distance between Pt and the central C atom is the shortest Pt-C bond in the η<sup>3</sup>-propargyl complex [(η<sup>3</sup>-PhCCCH<sub>2</sub>)Pt(PPh<sub>3</sub>)<sub>2</sub>]<sup>+</sup>, suggesting a strong bonding interaction. However, approximate molecular orbital calculations have suggested that bonding between Pt and the propargyl ligand occurs primarily through the terminal propargyl C atoms. In this contribution, Pt-C interactions are analysed using molecular orbital theory, natural bonding orbital analysis, and the quantum theory of atoms in molecules (QTAIM). Calculated bond orders and delocalization indices suggest that there is a significant bonding interaction between the Pt centre and central carbon atom, but that this interaction is much weaker than the short bond distance would suggest. Energy decomposition using the interacting quantum atoms (IQA) approach further supports this conclusion. A comparison is made to the bonding in related model metallacyclobutene and η<sup>3</sup>-allyl complexes.</p></div>","PeriodicalId":780,"journal":{"name":"Structural Chemistry","volume":"36 5","pages":"1577 - 1584"},"PeriodicalIF":2.2,"publicationDate":"2025-06-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://link.springer.com/content/pdf/10.1007/s11224-025-02521-7.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145121713","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
The Crystal and Molecular Structure of N-methylephedrinium 4-nitrobenzoate (I, II). Racemic Mimics Part 5 n -甲基麻黄碱4-硝基苯甲酸酯（I， II）的晶体和分子结构。外消旋模拟第5部分
IF 2.2 4区 化学
Structural Chemistry Pub Date : 2025-06-10 DOI: 10.1007/s11224-025-02528-0
Ivan Bernal, Roger A. Lalancette
{"title":"The Crystal and Molecular Structure of N-methylephedrinium 4-nitrobenzoate (I, II). Racemic Mimics Part 5","authors":"Ivan Bernal,&nbsp;Roger A. Lalancette","doi":"10.1007/s11224-025-02528-0","DOIUrl":"10.1007/s11224-025-02528-0","url":null,"abstract":"<div><p>Ephedrine is an ancient Chinese medicine drug used on patients with asthma, bronchitis and hay fever. In more recent times, it is used to prevent low blood pressure during anesthesia and to treat narcolepsy and obesity. It seemed important to understand the interaction of this drug with as large a variety of substrates as possible to get hints as to its <i>modus operandi</i>. It was, therefore, of interest that it appeared to crystallize as a Racemic Mimic in the form of its 4-nitrobenzoate derivative as determined by the cell parameters of that salt when it crystallized in both racemic and Sohncke space groups. Below, we describe the procedure used to prove that ephedrine belongs in that class and to illustrate the nature of the intra- and inter-molecular interactions between the constituent moieties in that monoclinic (<i>P</i>2<sub>1</sub> and <i>P</i>2<sub>1</sub>/<i>c</i>) pair. Both crystal structures, obtained from the literature, were determined at 123 K and refined, respectively, to R-factors of 3.73 and 5.51%.</p></div>","PeriodicalId":780,"journal":{"name":"Structural Chemistry","volume":"36 4","pages":"1419 - 1423"},"PeriodicalIF":2.2,"publicationDate":"2025-06-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://link.springer.com/content/pdf/10.1007/s11224-025-02528-0.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145164409","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Gas-phase 2-hydroxypyridine/2-pyridone system: temperature dependence of fractions retrieved from electron diffraction data 气相2-羟基吡啶/2-吡啶体系：从电子衍射数据中提取的馏分的温度依赖性
IF 2.2 4区 化学
Structural Chemistry Pub Date : 2025-04-23 DOI: 10.1007/s11224-025-02507-5
Yuri V. Soldatkin, Anatolii N. Rykov, Ilya I. Marochkin, Yuri A. Ustynyuk, Yulia V. Novakovskaya, Igor F. Shishkov
{"title":"Gas-phase 2-hydroxypyridine/2-pyridone system: temperature dependence of fractions retrieved from electron diffraction data","authors":"Yuri V. Soldatkin,&nbsp;Anatolii N. Rykov,&nbsp;Ilya I. Marochkin,&nbsp;Yuri A. Ustynyuk,&nbsp;Yulia V. Novakovskaya,&nbsp;Igor F. Shishkov","doi":"10.1007/s11224-025-02507-5","DOIUrl":"10.1007/s11224-025-02507-5","url":null,"abstract":"<div><p>Structure parameters of (<i>Z</i>)-2-hydroxyridine and 2-pyridone tautomers that coexist under gas-phase conditions are determined with the use of gas electron diffraction (GED) technique accompanied with quantum chemical calculations. In the gas phase, (<i>Z</i>)-2-hydroxyridine is found to be prevailing, and its fraction is gradually decreasing with an increase in temperature. The changes found supplement the data of independent investigations with the use of microwave, infrared, and ultraviolet photoelectron spectroscopies and reveal the probable errors of different methods, which make it necessary to combine different approaches and arrange additional experiments.</p></div>","PeriodicalId":780,"journal":{"name":"Structural Chemistry","volume":"36 4","pages":"1409 - 1417"},"PeriodicalIF":2.2,"publicationDate":"2025-04-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145167941","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
Crystal structure and Hirshfeld surface analysis of copper(II) β-aminovinyl ketone complexes 铜(II) β-氨基乙烯基酮配合物的晶体结构和Hirshfeld表面分析
IF 2.2 4区 化学
Structural Chemistry Pub Date : 2025-04-22 DOI: 10.1007/s11224-025-02508-4
Anastasia A. Shiryaeva, Valery G. Vlasenko, Ali I. Uraev, Oleg P. Demidov, Anatolii S. Burlov, Dmitrii A. Garnovskii
{"title":"Crystal structure and Hirshfeld surface analysis of copper(II) β-aminovinyl ketone complexes","authors":"Anastasia A. Shiryaeva,&nbsp;Valery G. Vlasenko,&nbsp;Ali I. Uraev,&nbsp;Oleg P. Demidov,&nbsp;Anatolii S. Burlov,&nbsp;Dmitrii A. Garnovskii","doi":"10.1007/s11224-025-02508-4","DOIUrl":"10.1007/s11224-025-02508-4","url":null,"abstract":"<div><p>The results of the synthesis and investigation of two copper(II) complexes based on 1-phenyl-3-(8-quinolylamino)but-2-en-1-one (<b>HL</b>) are presented. Both complexes were characterized by elemental analysis and IR spectroscopy. The crystalline and molecular structure of copper(II) complexes was determined using single-crystal X-ray diffraction analysis. Depending on the synthesis method (with or without the addition of sodium methoxide in a methanol solution), two different types of crystal structures with compositions CuL<sub>2</sub> and CuLCOOCH<sub>3</sub> were obtained. The Hirschfeld surface analysis method was used to analyze interactions between molecules in crystals, which made it possible to visualize and quantify hydrogen bonds, van der Waals forces, and π-π stacking interactions in these compounds. This study demonstrated that the structure of the complex is dependent on the synthesis conditions that affect the coordination environment of copper(II) ions and the characteristics of intermolecular interaction.</p></div>","PeriodicalId":780,"journal":{"name":"Structural Chemistry","volume":"36 5","pages":"1913 - 1923"},"PeriodicalIF":2.2,"publicationDate":"2025-04-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145122264","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
John A. Pople: scientist and friend 约翰A.波普尔：科学家和朋友
IF 2.2 4区 化学
Structural Chemistry Pub Date : 2025-04-21 DOI: 10.1007/s11224-025-02504-8
Henry F. Schaefer III
{"title":"John A. Pople: scientist and friend","authors":"Henry F. Schaefer III","doi":"10.1007/s11224-025-02504-8","DOIUrl":"10.1007/s11224-025-02504-8","url":null,"abstract":"<div><p>This paper describes my interactions with Professor John A. Pople.</p></div>","PeriodicalId":780,"journal":{"name":"Structural Chemistry","volume":"36 5","pages":"1535 - 1538"},"PeriodicalIF":2.2,"publicationDate":"2025-04-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://link.springer.com/content/pdf/10.1007/s11224-025-02504-8.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145122244","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Structural chemistry of tetrachloride complexes of uranyl (review) 铀酰四氯配合物的结构化学（综述）
IF 2.2 4区 化学
Structural Chemistry Pub Date : 2025-04-21 DOI: 10.1007/s11224-025-02502-w
Ruven L. Davidovich, Evgeny A. Goreshnik
{"title":"Structural chemistry of tetrachloride complexes of uranyl (review)","authors":"Ruven L. Davidovich,&nbsp;Evgeny A. Goreshnik","doi":"10.1007/s11224-025-02502-w","DOIUrl":"10.1007/s11224-025-02502-w","url":null,"abstract":"<div><p>The paper systematizes and discusses the structures of uranyl tetrachloride complexes with inorganic and protonated organic cations, which were investigated by single-crystal X-ray structure analysis. The crystallochemical structural features of the analyzed compounds were determined. In the studied crystal structures of the UO<sub>2</sub><sup>2+</sup> tetrachloride complexes, the coordination polyhedron of the hexavalent uranium atom has a tetragonal-bipyramidal (flattened octahedral) structure with the oxygen atoms of the uranyl group located at the apical vertices of the tetragonal-bipyramidal polyhedron. In the presence of free Cl<sup>−</sup> ions and/or free neutral molecules containing acceptor atoms in the structures of the uranyl tetrachloride complexes that are not bound to the U atom, the cations do not interact with the donor Cl atoms of the anion, but form hydrogen bonds with free chlorine ions and acceptor atoms of free molecules.</p></div>","PeriodicalId":780,"journal":{"name":"Structural Chemistry","volume":"36 4","pages":"1513 - 1525"},"PeriodicalIF":2.2,"publicationDate":"2025-04-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://link.springer.com/content/pdf/10.1007/s11224-025-02502-w.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145167207","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Si(IV) cationic superalkalis: [SiCl3(LR3)2] Si（IV）阳离子超碱：[SiCl3(LR3)2]
IF 2.2 4区 化学
Structural Chemistry Pub Date : 2025-03-28 DOI: 10.1007/s11224-025-02492-9
Subhra Das, Swapan Sinha, Deepannita Roy, Gobinda Chandra De, Santanab Giri
{"title":"Si(IV) cationic superalkalis: [SiCl3(LR3)2]","authors":"Subhra Das,&nbsp;Swapan Sinha,&nbsp;Deepannita Roy,&nbsp;Gobinda Chandra De,&nbsp;Santanab Giri","doi":"10.1007/s11224-025-02492-9","DOIUrl":"10.1007/s11224-025-02492-9","url":null,"abstract":"<div><p>First principle calculation reveals that recently synthesized phosphine and chloride ligand substituted pentacoordinate Si species i.e., [SiCl<sub>3</sub>(PMe<sub>3</sub>)<sub>2</sub>]<sup>+</sup> not only behaves like an alkali but also exhibits cationic superalkali characteristics after suitable ligands substitution. A series of hypercoordinated Si based superalkali complexes have been designed based on phosphine and N-heterocylcic carbene (NHC) ligand. The electron donating group substituted phosphine and NHC ligand based pentacoordinate Si systems exibits very low ionization energy within the range of 3.5 to 4.5 eV. Frontier molecular orbitals (<i>FMOs)</i> analysis gives the idea about the variation of the ionization energy with HOMO energy. The significant first and second order hyperpolarizability values of these systems corresponds to high non-linear optical (NLO) properties. AdNDP and AIM analysis gives a clear idea about the covalent bonding nature of Si-P and Si-Cl bond in these systems.</p></div>","PeriodicalId":780,"journal":{"name":"Structural Chemistry","volume":"36 5","pages":"1901 - 1911"},"PeriodicalIF":2.2,"publicationDate":"2025-03-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145122471","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
The encapsulation of isoeugenol in the cavity of β-cyclodextrin and the interaction mechanism of the two molecules 异丁香酚在β-环糊精腔内的包封及其相互作用机理
IF 2.2 4区 化学
Structural Chemistry Pub Date : 2025-03-28 DOI: 10.1007/s11224-025-02484-9
Guangyong Zhu, Xuliang Zhu
{"title":"The encapsulation of isoeugenol in the cavity of β-cyclodextrin and the interaction mechanism of the two molecules","authors":"Guangyong Zhu,&nbsp;Xuliang Zhu","doi":"10.1007/s11224-025-02484-9","DOIUrl":"10.1007/s11224-025-02484-9","url":null,"abstract":"<div><p>Isoeugenol is a fragrance material and possesses extensive pharmacological activities. However, its application is restricted because of poor water solubility, low bioavailability, instability, irritation, and volatility. Although encapsulation of isoeugenol in the cavity of β-cyclodextrin (β-CD) is a way to solve these similar problems, the formation mechanism and the interaction of isoeugenol and β-CD remain unclear. In this work, isoeugenol was encapsulated in β-CD to produce isoeugenol-β-cyclodextrin (IE-β-CD) inclusion complex. The product was characterized by thermogravimetric analysis and Fourier transform infrared spectroscopy. Molecular simulation was used to investigate the interaction between isoeugenol and β-CD and to reveal the formation mechanism. The results showed that IE-β-CD was successfully prepared. The molar ratio of isoeugenol to β-CD in the product is about 1:1. The negative chemical potentials indicate that the formation process of IE-β-CD is spontaneous. Isoeugenol lasted long, and its stability was improved. The isoeugenol release reaction order, activation energy, and pre-exponential factor were obtained as 0.5, 121.4 kJ/mol, and 5.3 × 10<sup>11</sup>, respectively. The structure of IE-β-CD was optimized. The binding energies were − 119.0 and − 114.2 kJ/mol for orientations A and B, respectively. The binding energy and energy gap indicate that IE-β-CD formed by orientation A is relatively more stable than that formed by orientation B. Deformation and charge-transfer interaction occurring in the complexation process were driving factors to form stable IE-β-CD. Isoeugenol donates electrons to β-CD and as a whole carries positive charges. The energy gaps indicate that IE-β-CD has a relatively high activity compared with the free isoeugenol and β-CD.</p></div>","PeriodicalId":780,"journal":{"name":"Structural Chemistry","volume":"36 5","pages":"1885 - 1900"},"PeriodicalIF":2.2,"publicationDate":"2025-03-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145122470","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
首页 上一页 下一页 尾页
0
×
引用
GB/T 7714-2015
复制
MLA
复制
APA
复制
导出至
BibTeX EndNote RefMan NoteFirst NoteExpress
×
提示
您的信息不完整，为了账户安全，请先补充。
现在去补充
×
提示
您因"违规操作"
具体请查看互助需知
我知道了
×
提示
现在去查看 取消
×
提示
确定
请完成安全验证×
相关产品
×
本文献相关产品
联系我们：info@booksci.cn Book学术提供免费学术资源搜索服务，方便国内外学者检索中英文文献。致力于提供最便捷和优质的服务体验。 Copyright © 2023 布克学术 All rights reserved.
京ICP备2023020795号-1
ghs 京公网安备 11010802042870号
Book学术文献互助
Book学术文献互助群
群 号：604180095
Book学术官方微信