X-ray structural, spectroscopic and computational approach (NBO, MEP, NLO, NPA, fukui function analyses) of (E)-2-((4-bromophenylimino)methyl)-3-methoxyphenol
Yazarlar (3)
Doç. Dr. Zeynep KELEŞOĞLU Sinop Üniversitesi, Türkiye
Prof. Dr. Çiğdem ALBAYRAK KAŞTAŞ Sinop Üniversitesi, Türkiye
Orhan Büyükgüngör
Ondokuz Mayis Üniversitesi, Türkiye
Ondokuz Mayis Üniversitesi, Türkiye
| Makale Türü | Özgün Makale (SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale) | ||
| Dergi Adı | Molecular Crystals and Liquid Crystals (Q4) | ||
| Dergi ISSN | 1542-1406 Dergi Bilgileri (2017) | ||
| Dergi Tarandığı Indeksler | SCI-Expanded | ||
| Makale Dili | Ingilizce | Basım Tarihi | 12-2017 |
| Cilt / Sayı / Sayfa | 656 / 1 / 169–184 | DOI | 10.1080/15421406.2017.1405660 |
| Makale Linki | http://dx.doi.org/10.1080/15421406.2017.1405660 | ||
| UAK Araştırma Alanları |
Yoğun Madde Fiziği
|
||
| Özet |
| The title compound was isolated and investigated by experimental X-ray diffraction method and density functional theory (DFT) calculational properties and spectroscopic methodologies. The experimental investigations of the compound indicated the molecule seems to be in enol form. DFT calculations are performed both for enol and keto tautomers of the title compound. Additionally chemical activity, electronic transmission and property effect on different solvents, molecular electrostatic potential (MEP), non-linear optical properties (NLO), Mulliken population method, natural population analysis (NPA), natural bond orbital (NBO) and Fukui function analyses have been studied. |
| Anahtar Kelimeler |
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| Google Scholar | 31 |