X-Ray Diffraction and Theoretical Approach to the Molecular Structure of (E)-2-(2-(1,3-Dioxoisoindolin-2-yl)-1-(3-Phenyl-3-Methylcyclobutyl)Ethylidene) Hydrazine Carboxamide

Abstract

The title molecule (I), (E)-2-(2-(1,3-dioxoisoindolin- 2-yl)-1-(3-phenyl-3- methylcyclobutyl) ethylidene) hydrazine carboxamide (C <inf>22</inf> H <inf>22</inf> N <inf>4</inf> O <inf>3</inf> ), was synthesized and characterized by IR spectroscopy and single-cyrstal X-ray diffraction. The compound cyrstallizes in the triclinic space group P-1. In addition, the molecular geometry, vibrational frequencies and frontier molecular orbitals analysis of the title compound in the ground state have been calculated by using the HF/6-31G(d) and B3LYP/6- 31G(d) methods. Molecular electrostatic potential of the compound was also performed by the theoretical method. © Springer Science+Business Media, LLC 2012.