β-d-Glucopyranose – Silver+ (1:1) complex assisted aromaticity involving electron deficient X3 (X=Be, Mg) core

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.