Add time:07/21/2019         Source:sciencedirect.com

This work reports synthesis and characterization of a novel compound, 4-Bromo-2-(2,5-dichloro-phenylimino)-phenol (BDP). The crystal structure of this Schiff base is determined and compared with DFT calculations. Density functional theory (DFT) and time dependent density functional theory (TD-DFT) is applied to study the optical, electronic properties, vibrational frequencies and optimized structure of 4-Bromo-2-(2,5-dichloro-phenylimino)-phenol by B3LYP, M06–2X, and ab initio (HF) methods and 6–311++G (d,p) basis set. The geometry and electronic properties, thermodynamic functions and atomic charges of the title compound are reported too. Finally, the calculated normal mode vibrational frequencies provide thermodynamic properties through the principle of statistical mechanics. A natural bond orbital (NBO) analysis was carried out to explain the charge transfer or delocalization of charge due to intra-molecular interactions.

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