Density Functional Theory and Single Crystal X-ray Studies on Some Bis-Chalcone Derivatives
| Autor: | Abdullah Biçer, Günseli Turgut Cin, Gül Yakalı, Duygu Barut |
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| Rok vydání: | 2019 |
| Předmět: |
XRD
bis-chalcone stacking interactions DFT 1H NMR 13CNMR Engineering Chemical Materials science Stacking Crystal structure Biochemistry Genetics and Molecular Biology (miscellaneous) Biochemistry Mühendislik Kimya Computer Science Applications Crystallography Materials Chemistry Molecular Medicine Molecule Density functional theory Molecular orbital Physical and Theoretical Chemistry Ground state Single crystal Basis set |
| Zdroj: | Volume: 3, Issue: 1 5-16 Turkish Computational and Theoretical Chemistry |
| ISSN: | 2587-1722 2602-3237 |
| Popis: | The three bis-chalcone compounds, (2E,6E)-2,6-bis(3-chlorobenzylidene)cyclohexanone (1), (2E,6E)-2,6-bis(2,3-dichlorobenzylidene)cyclohexanone (2) and (2E,5E)-2,5-bis(2,6-dichloro benzylidene) cyclopentanone (3), were studied with theoretical and single-crystal X-ray diffraction (XRD) methods. The molecular geometric parameters, frontier molecular orbitals, MEP, normal mode frequencies and the corresponding vibrational assignments, gauge-including atomic orbital (GIAO) 1H-NMR, 13C-NMR chemical shift values of the bis-chalcone compounds in the ground state have been calculated using the density functional (B3LYP) methods with 6-311G (d,p) basis set. These molecules demonstrate apparently a long and flat shape. Each molecule adopt an (E) configuration about the central olefinic bonds. The most important feature is stacking mode in the molecules. The calculated results reveal that the optimized geometries can well reproduce the crystal structure. The theoretical vibrational frequencies and 1H-NMR and 13C-NMR chemical shift values show good agreement with the experimental data. |
| Databáze: | OpenAIRE |
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