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

• Authors: S. Eryilmaz , M. Gül , Z. Kozak , E. İnkaya
• Languages of publication: EN

Abstracts

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.

Keywords

EN

31.15.E; 31.15.es

Discipline

• 31.15.es: Applications of density-functional theory (e.g., to electronic structure and stability; defect formation; dielectric properties, susceptibilities; viscoelastic coefficients; Rydberg transition frequencies)

• Publisher: Institute of Physics, Polish Academy of Sciences
• Journal: Acta Physica Polonica A
• Year: 2017
• Volume: 132
• Issue: 3
• Pages: 738-741

Dates

published

2017-09

Contributors

author

S. Eryilmaz

• Amasya University, Faculty of Arts and Sciences, Physics Department, Amasya, Turkey

author

M. Gül

• Amasya University, Faculty of Arts and Sciences, Chemistry Department, Amasya, Turkey

author

Z. Kozak

• Amasya University, Institute of Science, Chemistry Department, Amasya, Turkey

author

E. İnkaya

• Amasya University, Central Research Laboratory, Amasya, Turkey

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Identifiers

DOI

10.12693/APhysPolA.132.738