Vibrational spectra, first order hyperpolarizability, NBO, Fukui function and HOMO-LUMO analysis of 2-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl] pyrimidine.

In this work, the vibrational spectral analysis was carried out by using FT-Raman and FT-IR spectroscopy in the range 4000-100cm(-1) and 4000-400cm(-1) respectively, for 2-[4-(1, 3-benzodioxol-5-ylmethyl)-1-piperazinyl] pyrimidine(BDPP) molecule. Theoretical calculations were performed density functional theory (DFT) method using 6-31G(d,p) and 6-311G(d,p) basis sets. The assignments of vibrational spectra have been carried out with the help of normal co-ordinate analysis (NCA) following the scaled quantum mechanical force field (SQMFF) methodology. The results of the calculations were applied to simulated spectra of the title compound, which show excellent agreement with observed spectra. The frontier orbital energy gap and dipole moment illustrates the high reactivity of the title molecule. The first order hyperpolarizability (β0) and related properties (μ, α and Δα) of the title molecule were also calculated. Stability of the molecule has been analyzed by natural bond orbital (NBO) analysis. Global reactivity and local reactivity descriptors of the title molecule have been calculated. Mulliken population analyses on atomic charges of the title compound have been calculated. Finally, molecular electrostatic potential (MEP) and HOMO-LUMO energy levels have been performed.