FT-IR, FT-Raman spectra and scaled quantum mechanical study of 4-amino-1-benzylpiperidine

In this work, we report a combined experimental and theoretical study on molecular structure, vibrational spectra of 4-amino-1-benzyl piperidine (4A1BP). The FT-IR and FT-Raman spectrum have been recorded in the region 4000–400 cm−1 and 3500–50 cm−1 respectively. The molecular geometry, harmonic vibrational frequencies and bonding features of 4A1BP have been calculated by using density functional theory methods with B3LYP and 6-31G(d,p) basis set. Using the same basis set NBO analysis was performed. The calculated HOMO and LUMO energies show that the charge transfers occur with in the molecule. The theoretical FT-IR and FT-Raman spectra for the title molecule have been constructed. Mulliken charges were also calculated using B3LYP/6-31, 6-311, 6-311++G(d,p) level method.

► Potential energy surface scan (PES). ► Total energy distribution (TED). ► NBO analysis. ► Band gap (HOMO–LUMO). ► Mulliken atomic charges.