DFT and experimental studies of the structure and vibrational spectra of 2-(tert-buroxycarbonyl (Boc) - Amino)-5-bromopyridine

Abstract

The vibrational frequencies and frontier molecular orbitals of 2-(tert-buroxycarbonyl (Boc) -amino)-5-bromopyridine (BABP) were theoretically calculated by the DFT/B3LYP method with cc-pVTZ basis set using Gaussian 09 program. The vibrational spectra were experimentally recorded by Fourier transform-infrared (FT-IR) and Raman spectrometer. The computed vibrational frequencies were scaled by scale factors to yield a good agreement with observed vibrational frequencies. Theoretically calculated and experimentally observed vibrational frequencies were compared and assigned. The molecular interaction, stability and intermolecular charge transfer of BABP were studied using frontier molecular orbitals (FMO) analysis. © 2014 AIP Publishing LLC.