Integrated insights into the structure, spectroscopy, and reactivity of a novel Brucinium Tetraphenylborate: A comprehensive computational and experimental study

Abstract

The current study examines the crystal development and structure of a recently synthesized 2,3-dimethoxystrychnidin-10-one (brucine) tetraphenylborate, using both experimental and theoretical examinations. Brucinium tetraphenylborate crystal (1) was successfully synthesized and characterized using Single Crystal X-ray Diffraction. The crystal lattice is intricately defined by prevailing N/C-H···O hydrogen bonds and O/C-H···π interactions, establishing a cohesive molecular network. To elucidate intermolecular interactions within the crystal packing, Hirshfeld surface analysis and 2D fingerprint plots are employed. Validation of experimental findings is conducted through rigorous Density Functional Theory (DFT) calculations employing the B3LYP and CAM-B3LYP functionals, in conjunction with the 6–311+G* basis set. The reactivity profile of the title molecule is systematically explored through the analysis of frontier molecular orbitals (FMO), HOMO-LUMO energies, molecular electrostatic potential (MEP), and global chemical reactivity descriptors. Notably, computational insights reveal that the energy gap (Eg) and other chemical reactivity descriptors are intricately associated with both tetraphenylborate and brucine moieties. This emphasizes their pivotal roles in the overall activity and antioxidant capacity of the molecule. This research contributes to the understanding of the intricate molecular dynamics, shedding light on key factors influencing the compound's reactivity and potential antioxidant properties.