Article detail · 2017
The Computational Study on (E)-3-(2-Chlorostyryl)-5,5-Dimethylcyclohex-2-Enone
- Year
- 2017
- Type
- article
Data source split
- YÖKSİS YÖKSİS article record
- YÖKSİS venue Acta Physica Polonica A
- Catalog match (ISSN) Acta Physica Polonica A
- OpenAlex OpenAlex enrichment (abstract, citations, topics)
Abstract
English (OpenAlex)
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.
Topics
- Molecular spectroscopy and chirality
- Porphyrin and Phthalocyanine Chemistry
- Inorganic and Organometallic Chemistry
Primary topic Molecular spectroscopy and chirality