X-ray and Theoretical Studies of 2-((5-Amino-1,3,4-thiadiazol-2-yl)thio)-1-phenylethanone
- Ondokuz Mayıs University, Department of Middle Education, Education Faculty (Turkey)
- Ondokuz Mayıs University, Computer Education and Instructional Technology Department, Education Faculty (Turkey)
- Karabuk University, Department of Chemistry, Faculty of Science (Turkey)
- Karabuk University, Department of Polymer Engineering, Faculty of Technology (Turkey)
The crystal structure of 2-((5-amino-1,3,4-thiadiazol-2-yl)thio)-1-phenylethanone was determined by X-ray diffraction method. The compound crystallizes in orthorhombic crystal system, sp. gr. Pbca. The atoms that constitute thiadiazole and phenyl rings do not form any significant deviation from the ring planes. Compound has two intermolecular N–H···N hydrogen bonds and one C–H···π interaction. Using DFT/B3LYP method with 6-31G(d), 6-311G(d), 6-311G(d, p), and 6-311++G(d, p) basis sets, the molecular geometry of the compound was optimised. Bond lenghts, bond angles, torsion angles, dihedral angles, and HOMO–LUMO were calculated from the optimised geometry of the compound. The results obtained by X-ray diffraction method were compared with the results obtained through four different basis sets. Total energy of the molecule was calculated for four different basis sets.
- OSTI ID:
- 22758302
- 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
Similar Records
Synthesis, structural characterization, and DFT calculations of 3-buthyl-4-(3-methyl-3-mesitylcyclobut-1-yl)-1,3-thiazole-2(3H)-thione
5-Methyl-1,3-diphenyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-1H-pyrazole-4-carboxamide
Related Subjects
75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
BOND ANGLE
COMPARATIVE EVALUATIONS
CRYSTAL STRUCTURE
CRYSTALS
DIFFRACTION METHODS
GEOMETRY
HYDROGEN
INTERMOLECULAR FORCES
MOLECULES
ORTHORHOMBIC LATTICES
RINGS
THIADIAZOLES
X-RAY DIFFRACTION