Original Articles
S. Ramachandran and G. Velraj
Abstract
In the present studies, the vibrational spectral an alysis was carried out by FT-IR and FT-Raman spectr oscopy in the range 3500-400 cm −1 and 3500-100 cm −1 for 4-(2-Pyridyl) benzaldehyde (42PBD) molecule, r espectively. The molecular structure, fundamental vibrational freque ncies and intensity of the vibrational bands are in terpreted with the help of structure optimizations by density func tional theory (DFT) method and B3LYP/ 6-311++G(d,p) basis set. The results of the calculations were applied to sim ulated spectra of the title compound, which showed good agreement with observed spectra. The ultraviolet vi sible (UV–VIS) absorption spectra of the studied co mpound dissolved in water, ethanol and methanol were exami ned in the wavelength range of 190–400 nm. The ener gy and oscillator strength calculated by time-dependent de nsity functional theory (TD-DFT) complements with t he experimental findings. In addition, frontier molecu lar orbitals (FMO), molecular electrostatic potenti al (MEP) and Mulliken atomic charge were determined. Thermodynam ic properties of the title compound at different te mperatures have been calculated.