Probing into the Outcome of Charge Transfer Interactions and Hyperconjugative Effect on the Antibacterial Molecule 4-dimethylaminopyridine using Spectroscopic Elucidations and DFT Calculations

Abstract

The prospective compound 4-dimethylaminopyridine was probed using FT-IR, FT-Raman, UV-Visible spectra and quantum chemical computations. Vibrational assignments pertaining to different modes of vibration with potential energy distribution have been augmented by normal coordinate analysis. Electronic stability of the compound arising from hyper conjugative interactions and charge delocalization is scrutinized using natural bond orbital analysis. The frontier molecular orbital energy gap probably indicates a compound's strong chemical reactivity and enables eventual charge transfer inside the molecule. The molecular electrostatic potential map and Fukui functions reveal that electronegative nitrogen and electropositive hydrogen atoms can be attacked by electrophiles and nucleophiles. The molecule's electron-hole distribution showed a charge transfer within the molecule, and the chemical implications of the molecule were described using electron localization function and localized orbital locator. Antibacterial activity of the compound with different bacterial strains was validated by agar well diffusion method. Ligand–protein interaction was explored by using molecular docking studies, while the pharmacokinetic aspects of the compound were probed using drug likeness and Absorption, Distribution, Metabolism, Excretion, and Toxicity properties.