- Tytuł:
- The Computational Study on (E)-3-(2-Chlorostyryl)-5,5-Dimethylcyclohex-2-Enone
- Autorzy:
-
Eryilmaz, S.
Gül, M.
Kozak, Z.
İnkaya, E. - Powiązania:
- https://bibliotekanauki.pl/articles/1031251.pdf
- Data publikacji:
- 2017-09
- Wydawca:
- Polska Akademia Nauk. Instytut Fizyki PAN
- Tematy:
-
31.15.E
31.15.es - Opis:
- 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.
- Źródło:
-
Acta Physica Polonica A; 2017, 132, 3; 738-741
0587-4246
1898-794X - Pojawia się w:
- Acta Physica Polonica A
- Dostawca treści:
- Biblioteka Nauki
Artykuł