Structure of (2E)-Ethyl 2-((4-(cyanomethoxy)benzylidene)hydrazono)-3,4-dimethyl-2,3-dihydrothiazole-5-carboxylate Studied by X-ray and DFT Calculations
- Ondokuz Mayis University, Department of Middle Education, Education Faculty (Turkey)
- Karabuk University, Department of Chemistry, Faculty of Science (Turkey)
- Karabuk University, Department of Polymer Engineering, Faculty of Technology (Turkey)
- Ondokuz Mayıs University, Computer Education and Instructional Technology Department, Education Faculty (Turkey)
The molecular structure of (2E)-ethyl 2-((4-(cyanomethoxy)benzylidene)hydrazono)-3,4-dimethyl-2,3-dihydrothiazole-5-carboxylate was determined using X-ray diffraction. The crystals are triclinic: sp. gr. P1; Z = 2; the unit cell parameters a = 8.4747(7) Å, b = 8.9382(8) Å, c = 11.9913(10) Å. The title compound has two C–H···O type intramolecular hydrogen bonds, one C–H···O and one C–H···N type intermolecular hydrogen bonds. For theoretical calculations, the molecular structure was investigated by DFT/B3LYP method with 6-311G(d) and 6-311G(d, p) basis sets. The calculated and experumental results (bond lenghts, bond angles, and dihedral angles) were compared with each other. Total energy, dipole moment, and mulliken atomic charges were calculated using two different basis sets.
- OSTI ID:
- 22758301
- Journal Information:
- Crystallography Reports, Journal Name: Crystallography Reports Journal Issue: 7 Vol. 62; ISSN 1063-7745; ISSN CYSTE3
- Country of Publication:
- United States
- Language:
- English
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