Add time:07/19/2019         Source:sciencedirect.com

In the present study, the title compound 1,7-bis(4-bromophenyl)heptane-1,7-dione (BBPHD) was synthesized according to the procedure described in literature, and its solid state crystal structure was characterized by the single crystal x-ray diffraction study. The complete crystallographic information has been reported in the present work. Physicochemical characterization by various spectral tools such as FT-IR, FT-Raman, 1H NMR, 13C NMR and UV–visible, have been performed as well and these results have been correlated with the theoretical data. The ground state geometrical optimization of the title compound has been performed using the DFT/B3LYP/6–311++G(d,p) level of theory in gas phase. Extracted molecular structure obtained by x-ray difractometry has been used as the starting molecular structure for geometrical optimizations. Computationally obtained structural and geometric parameters are in good agreement with the experimentally obtained values. The experimental FT-IR and FT-Raman spectral data were compared with the theoretical spectral data and the complete assignment of vibrational wave numbers has been done on the basis of potential energy distribution (PED). In addition, reactive properties have been addressed on the basis of frontier molecular orbital analysis, global chemical reactivity descriptors, natural bond order (NBO) analysis, nonlinear optical (NLO) properties, molecular electrostatic potential (MEP) and average local ionization energy (ALIE) surfaces. Molecular dynamics (MD) simulations have been used in order to study the influence of water to the title compound. The docked ligand forms a stable complex with feruloyl esterase inhibitor and could be considered as a lead compound for the development of new antioxidant drug.

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