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

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Eryilmaz S., Gül M., Kozak Z., İnkaya E.
Acta Physica Polonica A
|
2017
|
vol. 132
|
issue 3
738-741
EN
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.
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