S. Bharanidharan, H. Saleem, A. Nathiya, A. Arokiasamy, V. Thanikachalam, Spectroscopic Investigations of (E)-5-(2-Phenyldiazenyl)-2-Hydroxybenzaldehyde Using DFT Method, ILCPA Volume 60, International Letters of Chemistry, Physics and Astronomy (Volume 60)
    The Spectral Characterization of <i>(E)-5-(2-phenyldiazenyl)-2-hydroxy benzaldehyde (PDHB)</i> were carried out by using FT-IR, FT-Raman and UV-Vis spectroscopic techniques. All the recorded spectral results were compared with calculated results. The optimization has been performed on the title compound using B3LYP/6-311++G(d,p) level of theory. The optimized bond parameters of PDHB molecule was compared with X-ray diffraction data of related molecule. To study the intra-molecular charge transfers within the molecule the Lewis (bonding) and Non-Lewis (anti-bonding) structural calculation was performed. The Non-linear optical behavior of the title compound was measured using first order hyperpolarizability calculation. In addition of Mulliken atomic charges and thermodynamic properties were also calculated and analyzed.<i></i>
    FT-IR, FT-Raman, NBO, PDHB, TED