Natural Bond Orbital Analysis and DFT Calculation of Non-opiod Analgesic Drug Lidocaine

FT-IR spectra of Lidocaine compound have been recorded and analyzed. Density fuctional theoretical computations are performed at B3LYP/6-311+G(d,p) level to derive optimizd geometry, bonding features and harmonic vibrational wavenumbers. The calculated geometrical parameters have been compared with experimental data. The detailed interpretation of the vibrational spectra assignment has been carried out on the basis of potential energy distribution analysis using VEDA4 program. The Natural Bond Orbital (NBO) analysis confirms the occurrence of strong intramolecular N–H···N hydrogen bond in the molecule. The Mulliken population analysis and the HOMO-LUMO energy were also studied.