Add time:08/03/2019         Source:sciencedirect.com

The present research work explores the structural, vibrational, electronic, non linear optical, biological and thermodynamic properties of the title compound. The compound has been characterized using spectroscopic techniques like FT-IR and FT-Raman. The above results were compared with the data obtained from DFT (B3LYP) using 6-311++G(d,p) as basis set. The geometry of the title compound was optimized followed by the calculation of vibrational assignments and potential energy distribution (PED). All the experimental results were found to be in line with the theoretical values. The non linear optical activity of the title compound was proved from the hyperpolarizability calculations. In addition, EHOMO (−5.68 eV), ELUMO (−1.01 eV), energy gap (4.67eV) and electrophilicity index (2.39) were calculated to explore the reactivity, stability and bio activity of the title compound. The molecular electrostatic potential map was generated in order to spot the electrophilic and nucleophilic sites in the title compound. The paper further explains electron localization function (ELF) and Natural bond orbital (NBO) analysis of the said compound. Due to less side effects and good profile, the title compound can be used to treat various pathologies which have been confirmed through molecular docking studies.

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