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

Bharanidharan S, Nathiya A, Saleem H, Arokiasamy A and Thanikachalam V

The 2-hydroxy-5-(Phenyldiazenyl)benzaldehyde oxime (PDBO) was synthesized and characterized. The spectral investigations such as FT-IR, FT-Raman and UV-Vis spectra were recorded. The bond parameter values were calculated at DFT/B3LYP/6- 311++G(d,p) level of theory. The observed spectral results were compared with the computed wavenumber. The complete vibrational assignments of wavenumbers were made on the basis of TED. The first order hyperpolarizability, intra-molecular charge transfer and band gap energy were studied using B3LYP/6-311++G(d,p) calculation. The electronic transition was studied using UV-Vis spectrum and the observed values were compared with the theoretical values. The MEP, Mulliken charges and thermodynamic parameters of the title molecule was also analyzed using the same level of basis set.