Structural Features of 2-(4,5 Phenylcyclobutyl)ethanone: X-Ray Diffraction and DFT Calculations

Abstract

This paper reported that the combined X-ray diffraction and DFT computational study on molecular structure of the title compound, [C<inf>27</inf>H<inf>25</inf>N<inf>3</inf>O<inf>2</inf>S]. 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.