- Turkish Computational and Theoretical Chemistry
- Volume:3 Issue:1
- Density Functional Theory and Single Crystal X-ray Studies on Some Bis-Chalcone Derivatives
Density Functional Theory and Single Crystal X-ray Studies on Some Bis-Chalcone Derivatives
Authors : Gül YAKALI, Abdullah BİÇER, Duygu BARUT, Günseli Turgut CİN
Pages : 5-16
Doi:10.33435/tcandtc.457472
View : 32 | Download : 6
Publication Date : 2019-06-15
Article Type : Research Paper
Abstract :The three bis-chalcone compounds, insert ignore into journalissuearticles values( 2E,6E );-2,6-bisinsert ignore into journalissuearticles values(3-chlorobenzylidene);cyclohexanone insert ignore into journalissuearticles values(1);, insert ignore into journalissuearticles values( 2E,6E );-2,6-bisinsert ignore into journalissuearticles values(2,3-dichlorobenzylidene);cyclohexanone insert ignore into journalissuearticles values(2); and insert ignore into journalissuearticles values( 2E,5E );-2,5-bisinsert ignore into journalissuearticles values(2,6-dichloro benzylidene); cyclopentanone insert ignore into journalissuearticles values(3);, were studied with theoretical and single-crystal X-ray diffraction insert ignore into journalissuearticles values(XRD); methods. The molecular geometric parameters, frontier molecular orbitals, MEP, normal mode frequencies and the corresponding vibrational assignments, gauge-including atomic orbital insert ignore into journalissuearticles values(GIAO); 1 H-NMR, 13 C-NMR chemical shift values of the bis-chalcone compounds in the ground state have been calculated using the density functional insert ignore into journalissuearticles values(B3LYP); methods with 6-311G insert ignore into journalissuearticles values(d,p); basis set. These molecules demonstrate apparently a long and flat shape. Each molecule adopt an insert ignore into journalissuearticles values( 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 1 H-NMR and 13 C-NMR chemical shift values show good agreement with the experimental data.Keywords : XRD, bis chalcone, stacking interactions, DFT, 1H NMR, 13CNMR
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