{"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}
引用次数: 0
Abstract
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.