E 2 2 Bromophenylimino methyl 5 methoxyphenol X ray and DFT Calculated Structures
Yazarlar (4)
Prof. Dr. Başak KOŞAR KIRCA Sinop Üniversitesi, Türkiye
Prof. Dr. Çiğdem ALBAYRAK KAŞTAŞ Sinop Üniversitesi, Türkiye
M. Odabaşoglu
Pamukkale Üniversitesi, Türkiye
Pamukkale Üniversitesi, Türkiye
O. Büyükgüngör
Ondokuz Mayis University Faculty of Science And Arts, Türkiye
Ondokuz Mayis University Faculty of Science And Arts, Türkiye
| Makale Türü |
Özgün Makale
(SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale)
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| Dergi Adı | Crystallography Reports (Q3) | ||
| Dergi ISSN | 1063-7745 Dergi Bilgileri (2010) | ||
| Dergi Tarandığı Indeksler | SCI-Expanded | ||
| Makale Dili | İngilizce | Basım Tarihi | 12-2010 |
| Kabul Tarihi | – | Yayınlanma Tarihi | 30-11-2010 |
| Cilt / Sayı / Sayfa | 55 / 7 / 1207–1210 | DOI | 10.1134/S1063774510070187 |
| Makale Linki | https://link.springer.com/10.1134/S1063774510070187 | ||
| UAK Araştırma Alanları |
Organik Kimya
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| Özet |
| The crystal structure of (E)-2-[(2-Bromophenylimino)methyl]-5-methoxyphenol is determined by using X-ray diffraction and then the molecular structure is investigated with density functional theory (DFT). X-Ray study shows that the title compound has a strong intramolecular O-H…N hydrogen bond and three dimensional crystal structure is primarily determined by C-H…π and weak van der Waals interactions. The strong O-H…N bond is an evidence of the preference for the phenol-imine tautomeric form in the solid state. Optimized molecular geometry is calculated with DFT at the B3LYP/6-31G(d,p) level. The IR spectra of compound were recorded experimentally and calculated to compare with each other. The results from both experiment and theoretical calculations are compared in this study. |
| Anahtar Kelimeler |
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| Web of Science | 3 |
| Scopus | 4 |
| Google Scholar | 3 |