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

A complete vibrational analysis of (2-[4-(1, 3-benzodioxol-5-ylmethyl)-1-piperazinyl] pyrimidine)(BDPP) is performed by combining the experimental and theoretical information using Pulay's density functional theory (DFT) based on scaled quantum chemical approach. The calculated first order hyperpolarizability shows that the molecule is an attractive molecule for future applications in non linear optics. The calculated HOMO and LUMO energies show that charge transfer occur within the molecule.