Structural features of 2-(4,5-diphenyl-4h-1,2,4-triazol-3-yl)thio)-1-(3-methyl-3-phenylcyclobutyl) ethanone: X-ray diffraction and dft calculations

• FATIH ŞEN ^[1] ; IBRAHIM YILMAZ ^[2] ; MUHARREM DINÇER ^[3] ; ALAADDIN CUKUROVALI ^[4]
  1. [1] Kilis 7 Araltk University Vocational High School of Health Services Department of Opticianry
  2. [2] Karamanoglu Mehmetbey University Faculty of Science Department of Chemistry
  3. [3] Ondokuz Mayts University Arts and Sciences Faculty Department of Physics
  4. [4] Firat University Faculty of Science Department of Chemistry

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• Localización: Journal of the Chilean Chemical Society (Boletín de la Sociedad Chilena de Química), ISSN-e 0717-6309, ISSN 0366-1644, Vol. 60, Nº. 4, 2015, págs. 2671-2676
• Idioma: inglés
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  • This paper reported that the combined X-ray diffraction and DFT computational study on molecular structure of the title compound, [C27H25N3O2S]. The compound contains a cyclobutane, a triazole and three phenyl rings. The molecular geometry of the compound was brought to light by X-ray single crystal structure determination. X-ray study shows that the title compound has a weak intermolecular C-O···π interaction as well as many D-H···A and D-H···π hydrogen bonds. The initial guess on the compound was first obtained from the X-ray coordinates which were optimized by Density Functional Theory (DFT)/B3LYP method with 6-31G(d, p) and 6-31G+(d, p) as basis sets. DFT electronic structures were compared to the experimentally determined molecular structure in the solid state.