{"title":"β-d-吡喃葡萄糖-银+(1:1)复合物辅助芳香性涉及缺电子 X3(X=Be,Mg)核心","authors":"","doi":"10.1016/j.ica.2024.122313","DOIUrl":null,"url":null,"abstract":"<div><p>Seeing the frontier molecular orbitals (FMO) picture of β-<span>d</span>-glucopyranose–silver+ (1:1) complex ([Ag(C<sub>6</sub>H<sub>12</sub>O<sub>6</sub>)]<sup>+</sup>) reported in a recent article (Mondal, 2024) [53], we used the FMO based approach to obtain inverted sandwich like organometallic complex comprising X<sub>3</sub> (X=Be, Mg) core, <em>in silico</em>. Thermodynamic feasibility of obtaining [(C<sub>6</sub>H<sub>12</sub>O<sub>6</sub>)Ag-X<sub>3</sub>-Ag(C<sub>6</sub>H<sub>12</sub>O<sub>6</sub>)] (X=Be, Mg) complexes are explored. Conceptual density functional theory (CDFT) based reactivity descriptors guide to ascertain the stability order of such complexes. By the help of natural bond orbital analysis, Wiberg bond indices (WBI), bond critical point analysis, electron density descriptors, and gradient isosurface between selected contacts, the nature of interaction between the X<sub>3</sub> core and Ag metals are studied. FMO of the complexes further help in ascertaining the nature of binding. Energy decomposition analysis marks the interaction between X<sub>3</sub> and Ag metals in [(C<sub>6</sub>H<sub>12</sub>O<sub>6</sub>)Ag-X<sub>3</sub>-Ag(C<sub>6</sub>H<sub>12</sub>O<sub>6</sub>)] (X=Be, Mg) as partially covalent. Negative values of nucleus independent chemical shift (NICS) at the triangular ring (X<sub>3</sub>) centres [NICS(0)] indicate aromatic property.</p></div>","PeriodicalId":13599,"journal":{"name":"Inorganica Chimica Acta","volume":null,"pages":null},"PeriodicalIF":2.7000,"publicationDate":"2024-08-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"β-d-Glucopyranose – Silver+ (1:1) complex assisted aromaticity involving electron deficient X3 (X=Be, Mg) core\",\"authors\":\"\",\"doi\":\"10.1016/j.ica.2024.122313\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><p>Seeing the frontier molecular orbitals (FMO) picture of β-<span>d</span>-glucopyranose–silver+ (1:1) complex ([Ag(C<sub>6</sub>H<sub>12</sub>O<sub>6</sub>)]<sup>+</sup>) reported in a recent article (Mondal, 2024) [53], we used the FMO based approach to obtain inverted sandwich like organometallic complex comprising X<sub>3</sub> (X=Be, Mg) core, <em>in silico</em>. Thermodynamic feasibility of obtaining [(C<sub>6</sub>H<sub>12</sub>O<sub>6</sub>)Ag-X<sub>3</sub>-Ag(C<sub>6</sub>H<sub>12</sub>O<sub>6</sub>)] (X=Be, Mg) complexes are explored. Conceptual density functional theory (CDFT) based reactivity descriptors guide to ascertain the stability order of such complexes. By the help of natural bond orbital analysis, Wiberg bond indices (WBI), bond critical point analysis, electron density descriptors, and gradient isosurface between selected contacts, the nature of interaction between the X<sub>3</sub> core and Ag metals are studied. FMO of the complexes further help in ascertaining the nature of binding. Energy decomposition analysis marks the interaction between X<sub>3</sub> and Ag metals in [(C<sub>6</sub>H<sub>12</sub>O<sub>6</sub>)Ag-X<sub>3</sub>-Ag(C<sub>6</sub>H<sub>12</sub>O<sub>6</sub>)] (X=Be, Mg) as partially covalent. Negative values of nucleus independent chemical shift (NICS) at the triangular ring (X<sub>3</sub>) centres [NICS(0)] indicate aromatic property.</p></div>\",\"PeriodicalId\":13599,\"journal\":{\"name\":\"Inorganica Chimica Acta\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":2.7000,\"publicationDate\":\"2024-08-10\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Inorganica Chimica Acta\",\"FirstCategoryId\":\"92\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S0020169324004043\",\"RegionNum\":3,\"RegionCategory\":\"化学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q2\",\"JCRName\":\"CHEMISTRY, INORGANIC & NUCLEAR\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Inorganica Chimica Acta","FirstCategoryId":"92","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0020169324004043","RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"CHEMISTRY, INORGANIC & NUCLEAR","Score":null,"Total":0}
引用次数: 0
摘要
看到最近一篇文章(Mondal, 2024)[53]中报道的β-d-吡喃葡萄糖-银+(1:1)复合物([Ag(C6H12O6)]+)的前沿分子轨道(FMO)图,我们利用基于 FMO 的方法,在硅学中获得了以 X3(X=Be、Mg)为核心的倒三明治状有机金属复合物。我们探讨了获得[(C6H12O6)Ag-X3-Ag(C6H12O6)](X=Be、Mg)复合物的热力学可行性。基于概念密度泛函理论(CDFT)的反应性描述符为确定此类配合物的稳定顺序提供了指导。通过自然键轨道分析、维伯格键指数 (WBI)、键临界点分析、电子密度描述符以及选定接触点之间的梯度等值面,研究了 X3 核心与 Ag 金属之间相互作用的性质。复合物的 FMO 进一步帮助确定了结合的性质。能量分解分析表明,[(C6H12O6)Ag-X3-Ag(C6H12O6)] (X=Be、Mg)中 X3 与 Ag 金属的相互作用为部分共价。三角环(X3)中心[NICS(0)]的核独立化学位移(NICS)为负值,表明其具有芳香特性。
Seeing the frontier molecular orbitals (FMO) picture of β-d-glucopyranose–silver+ (1:1) complex ([Ag(C6H12O6)]+) reported in a recent article (Mondal, 2024) [53], we used the FMO based approach to obtain inverted sandwich like organometallic complex comprising X3 (X=Be, Mg) core, in silico. Thermodynamic feasibility of obtaining [(C6H12O6)Ag-X3-Ag(C6H12O6)] (X=Be, Mg) complexes are explored. Conceptual density functional theory (CDFT) based reactivity descriptors guide to ascertain the stability order of such complexes. By the help of natural bond orbital analysis, Wiberg bond indices (WBI), bond critical point analysis, electron density descriptors, and gradient isosurface between selected contacts, the nature of interaction between the X3 core and Ag metals are studied. FMO of the complexes further help in ascertaining the nature of binding. Energy decomposition analysis marks the interaction between X3 and Ag metals in [(C6H12O6)Ag-X3-Ag(C6H12O6)] (X=Be, Mg) as partially covalent. Negative values of nucleus independent chemical shift (NICS) at the triangular ring (X3) centres [NICS(0)] indicate aromatic property.
期刊介绍:
Inorganica Chimica Acta is an established international forum for all aspects of advanced Inorganic Chemistry. Original papers of high scientific level and interest are published in the form of Articles and Reviews.
Topics covered include:
• chemistry of the main group elements and the d- and f-block metals, including the synthesis, characterization and reactivity of coordination, organometallic, biomimetic, supramolecular coordination compounds, including associated computational studies;
• synthesis, physico-chemical properties, applications of molecule-based nano-scaled clusters and nanomaterials designed using the principles of coordination chemistry, as well as coordination polymers (CPs), metal-organic frameworks (MOFs), metal-organic polyhedra (MPOs);
• reaction mechanisms and physico-chemical investigations computational studies of metalloenzymes and their models;
• applications of inorganic compounds, metallodrugs and molecule-based materials.
Papers composed primarily of structural reports will typically not be considered for publication.