Conformational, Vibrational Spectroscopic and Nonlinear Optical Activity Studies on N,N-Di-Boc-2-amino pyridine : A DFT Approach

摘要

The conformational analysis was carried out for N,N-Di-Boc-2-amino pyridine using potential energy surface (PES) scan and the most stable optimized conformer was predicted. The theoretical vibrational frequencies were calculated for the optimized geometry using DFT/B3LYP cc-pVTZ basis set by Gaussian 09 Program. The vibrational frequencies were assigned on the basis of potential energy distribution calculation using VEDA 4.0 program package. The Mulliken atomic charge values were calculated. In the Frontier molecular orbitals analysis, the molecular reactivity, kinetic stability, intermolecular charge transfer studies and the calculation of ionization energy, electron affinity, global hardness, chemical potential, electrophilicity index and softness of the molecule were carried out. The nonlinear optical (NLO) activity was examined and the first order hyperpolarizability value was computed, which was 2.27 times greater than the urea. The natural bond orbital analysis was also performed to confirm the NLO activity of the molecule. Hence, the DBAP molecule is a promising candidate for NLO materials.