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
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...
Guardado en:
| Autores principales: | , , , |
|---|---|
| Lenguaje: | English |
| Publicado: |
Sociedad Chilena de Química
2015
|
| Acceso en línea: | http://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072015000400009 |
| Etiquetas: |
Agregar Etiqueta
Sin Etiquetas, Sea el primero en etiquetar este registro!
|
| Sumario: | 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. |
|---|