Spectroscopic Investigations of (E)-5-(2-Phenyldiazenyl)-2-Hydroxybenzaldehyde Using DFT Method

Abstract

ABSTRACT. The Spectral Characterization of (E)-5-(2-phenyldiazenyl)-2-hydroxy benzaldehyde (PDHB)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.

Synthesis and Structural Characterization of 2-Hydroxy-5- (Phenyldiazenyl) Benzaldehyde Oxime - A Theoretical Approach

“…The bond angles between C-N and benzene rings are equal: C2-C3-N12=C15-C14-C13=115˚ and C4-C3-N12=C16-C14-N13=124˚ which show there is no steric repulsion in between Azo and benzene rings. In this study, the N=N bond length is 1.253 Å which is supported by literature value 1.25 Å [26,27]. The bond lengths of C3-N12 and C14-N13 are differ by 0.002 Å, which is due to the energy transfer takes place during π(N12=N13) to π*(C2-C3/C14-C15) transitions are differ by E (2) value: 0.01 kj/mol (Table 4).…”