Quantum chemical computational studies on 4-(1-Aminoethyl)pyridine

The density functional theory (DFT) method combined with B3LYP and B3PW91 hybrid were utilized for geometrical optimization, vibrational frequencies electronic spectral study. levels of the time dependent-DFT 6–311+G(d, p) basis set have been used to determine highest occupied molecular orbital (HOMO) – lowest unoccupied (LUMO) energies, absorption wavelengths, properties (total energy gap) 4-(1-aminoethyl)pyridine. Global reactivity descriptors like ionization potential, chemical hardness electron affinity, etc. estimated using B3LYP/6–311+G (d, B3PW91/6–311+G methods. effect solvent has simulated integral equation formalism-polarized continuum model (IEF-PCM).