Spectroscopic, XRD, Hirshfeld surface and DFT approach (chemical activity, ECT, NBO, FFA, NLO, MEP, NPA MPA) of (E)-4-bromo-2-[(4-bromophenylimino)methyl]-6-ethoxyphenol
Yazarlar (4)
Arş. Gör. Zeynep Demircioğlu Sinop Üniversitesi, Türkiye
Prof. Dr. Gökhan Kaştaş Samsun University, Türkiye
Prof. Dr. Çiğdem ALBAYRAK KAŞTAŞ Sinop Üniversitesi, Türkiye
René Frank Universität Leipzig, Almanya
| Makale Türü | Özgün Makale (SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale) | ||
| Dergi Adı | Journal of Molecular Structure (Q3) | ||
| Dergi ISSN | 0022-2860 Dergi Bilgileri (2019) | ||
| Dergi Tarandığı Indeksler | SCI-Expanded | ||
| Makale Dili | İngilizce | Basım Tarihi | 09-2019 |
| Kabul Tarihi | – | Yayınlanma Tarihi | 01-09-2019 |
| Cilt / Sayı / Sayfa | 1191 / 1 / 129–137 | DOI | 10.1016/j.molstruc.2019.03.060 |
| Makale Linki | https://linkinghub.elsevier.com/retrieve/pii/S0022286019303369 | ||
| UAK Araştırma Alanları |
Organik Kimya
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| Özet |
| In the present work, the compound (E)-4-bromo-2-[(4-bromophenylimino)methyl]-6-ethoxyphenol was synthesized and characterized by spectroscopic (FT-IR and UV–Vis) and single crystal X-ray diffraction techniques. The intermolecular contacts in the compound was examined by Hirshfeld surfaces (HS) and fingerprint plots (FP) using the X-ray diffraction data. For other properties of interest, the geometry of the compound has been optimized by using the density functional theory (DFT) at B3LYP/6-311G (d,p) level. Molecular electrostatic potential (MEP), Fukui function (FF), nonlinear optical properties (NLO) and natural bond orbital (NBO) analyses have been performed and the global reactivity parameters have been obtained. The interactions between the title molecule and DNA bases (such as adenine, cytosine, guanine, and thymine) were investigated by using the ECT (electrophilicity-based charge transfer … |
| Anahtar Kelimeler |
| DFT | DNA/ ECT bases | Electrophilic/nucleophilic nature | Hirshfeld surface analysis | XRD |
Science Direct
Spectroscopic, XRD, Hirshfeld surface and DFT approach (chemical activity, ECT, NBO, FFA, NLO, MEP, NPA MPA) of (E)-4-bromo-2-[(4-bromophenylimino)methyl]-6-ethoxyphenol
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| Web of Science | 88 |
| Scopus | 96 |
| Google Scholar | 98 |