Abstract

In the molecular structure of 2,6-bis(4-isopropylbenzylidene) cyclohexanone, (I), the central cyclohexane ring
adopts half-chair conformation quantified by ring puckering analysis and asymmetry parameters. The olefinic
double bonds in the title compound have E-conformation. The conformational discrepancy between the
experimental structure and theoretical one computed by AM1 semi-empirical method describes the role of short
intramolecular C-H...O contacts and a weak C-H ......interaction in the solid state of a molecule. The
parametric molecular electrostatic potential (PMEP) calculated by semi-empirical method also shows the
involvement of oxygen atom in the short intramolecular C-H... O contacts in crystal packing. The
intramolecular charge transfer resulting from HOMO-LUMO transition reflects the chemical activity of a
molecule.