Density Functional Theoretical Computational Studies on 3-Methyl 2-Vinyl Pyridinium Phosphate

The molecular structure of 3-methyl 2-vinyl pyridinium phosphate (3M2VPP) has been optimized by using Density Functional Theory B3LYP hybrid functional with 6-311++G (d, p) basis set in order to find the whole characteristics complex. theoretical structural parameters such as bond length, angle, and dihedral angle are determined DFT methods well agreed single crystal X-ray diffraction parameters. Theoretical vibrational, highest occupied orbital - lowest unoccupied (HOMO-LUMO), natural bonding (NBO), electrostatic potential (ESP) analyses have also performed. Based on energy distribution (PED), complete vibrational assignments, analysis, correlation compound’s fundamental modes determined. Natural (NBO) analysis is used evaluate intramolecular charge transfer hyper-conjugative interaction molecule. B3LYP/6-311++G determines electronic properties HOMO–LUMO energies understand kinetic stability chemical reactivity studied compound. Molecular (MEP) investigate electron density reactive sites 3M2VPP. dipole moment, total polarizability, first-order hyperpolarizability calculations carried out for Hirshfeld surface done study intermolecular interactions