A. Ramazani, M. Sheikhi, H. Ahankar
Aug 19, 2017
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Journal
Journal of Chemical Crystallography
Abstract
The crystal structures of two compounds,ethyl-(E)-2-(2,3-dioxo-2,3-dihydro-1H-indol-1-yl)-3-phenyl-2-propenoate and ethyl-(Z)-2-(2,3-dioxo-2,3-dihydro-1H-indol-1-yl)-3-phenyl-2-propenoate were determined from single-crystal X-ray diffraction and characterized by FT-IR, 1HNMR and 13CNMR spectroscopy. The quantum theoretical calculations for two structures were performed by density functional theory (DFT/B3LYP/6-311+G*). From the optimized structure, geometric parameters were obtained and experimental measurements were compared with the calculated data. Frontier molecular orbitals, total density of states, molecular electrostatic potential, molecular properties, thermodynamic parameters and NBO analysis for E and Z isomers were investigated by theoretical calculations.Graphical Abstract