The Computational Study on (E)-3-(2-Chlorostyryl)-5,5-Dimethylcyclohex-2-Enone

S. Eryilmaza, M. Gülb, Z. Kozakc and E. İnkayad aAmasya University, Faculty of Arts and Sciences, Physics Department, Amasya, Turkey bAmasya University, Faculty of Arts and Sciences, Chemistry Department, Amasya, Turkey cAmasya University, Institute of Science, Chemistry Department, Amasya, Turkey dAmasya University, Central Research Laboratory, Amasya, Turkey

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A new isophorone derivative, (E)-3-(2-chlorostyryl)-5,5-dimethylcyclohex-2-enone, was synthesized by aldol reactions and characterized by single crystal diffraction method to determine the molecular structure. The computational analysis based on density functional theory with Becke's three-parameter hybrid functional was carried out using Lee, Yang and Parr correlation functional (B3LYP)/6-311++G(d,p), to investigate the structural parameters, the values of dipole moment, the total polarizability, the first-order hyperpolarizability for the non-linear optical behaviour and the thermodynamic parameters at different temperatures of the compound.

DOI: 10.12693/APhysPolA.132.738 PACS numbers: 31.15.E, 31.15.es