DFT Study of 3-Methyl Pyridinium Picrate

S. N. Saravanamoorthy

Abstract: In this study the molecular geometry, vibrational spectra, frontier molecular orbitals, Mulliken charges and thermodynamic properties of the 3-Methyl Pyridinium Picrate compound have been investigated using DFT B3LYP at 6-311G (d, p) basis set. The optimized geometric bond lengths, bond angles and torsional angles obtained by density functional theory show good agreement with experimental data. The observed HOMO and LUMO energies show that charge transfer occurs within the molecule. Picrate oxygen O24 and Pyridinium hydrogen H15 act as donor and acceptor in intermolecular interactions thereby strengthen the molecular system.

Keywords: DFT calculations, Vibrational mode frequencies, HOMO, LUMO