Synthesis, Characterization, and X-ray Crystal Structure Analysis of Zinc(II) Complex Based on 2-benzimidazolethiole

Abstract

A novel mononuclear complex of the type [Zn(S-2-BIT)3(O-SO3)(CH3OH)2] (where 2-BIT = 2-benzimidazolethiole) was synthesized and its structure was investigated by elemental analysis, FT-IR spectroscopy, UV-Vis spectroscopy, and single crystal X-ray diffraction. The crystal structure of the complex show that, crystallizes in the triclinic P1 ̅ space group, with a=9.2946(13) Å, b= 10.1997(13) Å, c= 17.345(3) Å, β=105.494(7) օ , V= 1516.3(4) Å 3 , R1= 0.0316, wR2= 0.0843. In this complex, the distorted tetrahedral arrangement around the Zinc(II) atom is formed by three sulfur atoms from the 2-MBI ligand and one oxygen atom from the sulfate ion, and the crystal lattice structure of the complex also contains two uncoordinated methanol molecules that formed N-H ... O and O-H ... O intermolecular hydrogen bonds.

Synthesis, SC XRD Based Structure Elucidation, Supramolecular Assembly Exploration Via Hirshfeld Surface Analysis, Computational and QTAIM Study of Functionalized Anilide

“…According to the frontier molecular orbital theory, one can determine a molecule's nucleophilicity or electrophilicity by focusing on the highest occupied and lowest unoccupied molecular orbitals (HOMO and LU-MO). 48 Instead of considering the total electron density as a nucleophile, evaluate the localization of the HOMO orbital since electrons from this orbital have the best probability of participating in the nucleophilic attack, whereas a site with the lowest empty orbital is a suitable electrophilic site. The title compound's frontier molecular orbital is thus studied further in this work.…”