Electronic structure investigations of 1-amino-2,6-dimethylpiperidine by NMR spectral studies by emab initio/em and DFT calculations

摘要

In this work, a combined experimental and theoretical study on molecular structure, vibrational spectra of 1-amino-2,6-dimethylpiperidine (ADP) has been reported. The FTIR and FT-Raman spectrum have been recorded in the region 4000-400 cmsup-1/sup and 3500-50 cmsup-1/sup, respectively. The molecular geometry, harmonic vibrational frequencies and bonding features of ADP have been calculated by using em ab initio/em/HF and density functional theory/B3LYP methods with 6-31+G(d,p) basis set. A detailed interpretation of the FTIR, FT-Raman, NMR spectra of ADP has also been reported. Natural bond orbital analysis has been carried out to explain the charge transfer or delocalization of charge due to the intra-molecular interactions. Energy of the highest occupied molecular (HOMO) orbital and lowest unoccupied (LUMO) molecular orbital have been predicted.