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Crystal structure, spectroscopic and DFT studies on E and Z isomers of ethyl 2-(2,3-dioxo-2,3-dihydro-1H-indol-1-yl)-3-phenyl-2-propenoate.
Autorzy
Rok wydania
2017
Czasopismo
Journal of Chemical Crystallography
Numer woluminu
47
Strony
198-207
DOI
10.1007/s10870-017-0697-8
Kolekcja
Język
Angielski
Typ publikacji
Artykuł
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-1Hindol-1-yl)-3-phenyl-2-propenoate were determined from single-crystal X-ray diffraction and characterized by FT-IR, 1 HNMR 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.
Słowa kluczowe
crystal structures, density functional theory, NBO analysis
Adres publiczny
http://dx.doi.org/10.1007/s10870-017-0697-8
Strona internetowa wydawcy
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