Work

Synthesis, crystallography, and DFT calculations of the ion-association complex formed by neostigmine and tetraphenylborate

Year: 2024

Type: article

Abstract: An anion exchange process was employed to synthesize a neostigmine-tetraphenylborate (NSG-TPB) complex with a yield of 81 %. The resulting white crystalline complex was obtained in acetonitrile and characterized using various spectroscopic and analytical techniques, including ultraviolet, mass, elemental, and nuclear magnetic resonance (NMR) spectroscopy, alongside X-ray crystallography. This study elucidated the structural formation of a 1:1 charge transfer (CT) complex with intermolecular interactions further analyzed via Hirshfeld surface analysis. Additionally, a comprehensive theoretical study employing Density Functional Theory (DFT) and Time-Dependent Density Functional Theory (TD-DFT) methods explored the molecules`s reactivity profile. This analysis encompassed frontier molecular orbitals (FMO), HOMO-LUMO energies, molecular electrostatic potential (MEP), and global chemical reactivity descriptors. Computational insights underscored the pivotal roles of both [NSG] + and [TPB] − in the molecule's activity and antioxidant capacity .

Source: Journal of Molecular Structure

DOI: 10.1016/j.molstruc.2024.140369

Authors: Rim Bechaieb, Rashad Al-Salahi, Maha F. El-Tohamy, Gamal A.E. Mostafa

Language: English

Topic: Crystallography and molecular interactions

Subfield: Physical and Theoretical Chemistry

Field: Chemistry

Domain: Physical Sciences

Open Access status: hybrid

Estimated APC paid: $3,570

Funder: King Saud University

Award: G1074093301