Makale detayı · 2017
The Computational Study on (E)-3-(2-Chlorostyryl)-5,5-Dimethylcyclohex-2-Enone
- Yıl
- 2017
- Tür
- article
Veri kaynağı ayrımı
- YÖKSİS YÖKSİS makale kaydı
- YÖKSİS dergi adı Acta Physica Polonica A
- Katalog eşleşmesi (ISSN) Acta Physica Polonica A
- OpenAlex OpenAlex zenginleştirmesi (özet, atıf, konular)
Özet
İngilizce (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.
Konular
- Molecular spectroscopy and chirality
- Porphyrin and Phthalocyanine Chemistry
- Inorganic and Organometallic Chemistry
Birincil konu Molecular spectroscopy and chirality