X-ray structural, spectroscopic and computational approach (NBO, MEP, NLO, NPA, fukui function analyses) of (E)-2-((4-bromophenylimino)methyl)-3methoxyphenol
Yazarlar (3)
Doç. Dr. Zeynep KELEŞOĞLU Sinop Üniversitesi, Türkiye
Prof. Dr. Çiğdem ALBAYRAK KAŞTAŞ Sinop Üniversitesi, Türkiye
Orhan Büyükgüngör
Ondokuz Mayıs Üniversitesi, Türkiye
Ondokuz Mayıs 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 | İngilizce | Basım Tarihi | 12-2017 |
| Kabul Tarihi | – | Yayınlanma Tarihi | 13-10-2017 |
| Cilt / Sayı / Sayfa | 656 / 1 / 169–184 | DOI | 10.1080/15421406.2017.1405660 |
| Makale Linki | https://www.tandfonline.com/doi/full/10.1080/15421406.2017.1405660 | ||
| UAK Araştırma Alanları |
Organik Kimya
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| 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 |
| Fukui function analysis | natural bond analysis (NBO) | natural population analysis (NPA) | nonlinear optical properties (NLO) |
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| Web of Science | 30 |
| Scopus | 31 |
| Google Scholar | 31 |