Computational studies on structure and spectroscopic properties of 4-(Boc-amino) pyridine

Abstract

The molecular modeling of 4-(Boc-amino) pyridine was carried out using B3LYP, CAMB3LYP and PBE1PBE levels of density functional theory (DFT). The vibrational frequencies of the title molecule in the ground state were computed by using B3LYP, CAMB3LYP and PBE1PBE methods with the 6-31G + (d, p) basis set. Gauge-independent atomic orbital (GIAO) 1H and 13C nuclear magnetic resonance (NMR) chemical shift values of the 4-(Boc-amino) pyridine were calculated by using the DFT/B3LYP with 6-31G + (d, p) basis set. The solvent effect on the NMR spectra of the molecule was also examined using the B3LYP method by applying the integral equation formalism-polarized continuum model (IEF-PCM). The electronic properties, such as HOMO-LUMO energies, absorption wavelengths and excitation energy, were investigated by time dependent DFT (TD-DFT) method with IEF-PCM. The mulliken charges on the atoms and second-order interaction energies were derived from NBO analysis. To investigate the nonlinear optical (NLO) properties of the title molecule, the electric dipole moment, the mean polarizability and the mean first hyperpolarizability were computed by using the DFT method with B3LYP, CAM-B3LYP and PBE1PBE levels.