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 structure determination. X-ray study shows that the title compound has a weak intermolecular C-O···? interaction as well as many D-H···A and D-H···? 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.