Crystal structure DFT and HF calculations and radical scavenging activities of E 4 6 dibromo 3 methoxy 2 3 methoxyphenylimino methyl phenol
Yazarlar (6)
Prof. Dr. Can Alaşalvar Giresun Üniversitesi, Türkiye
Prof. Dr. Mustafa Serkan Soylu Giresun Üniversitesi, Türkiye
Prof. Dr. Aytaç Güder Giresun Üniversitesi, Türkiye
Prof. Dr. Çiğdem ALBAYRAK KAŞTAŞ Sinop Üniversitesi, Türkiye
Prof. Dr. Gökhan Apaydin Karadeniz Technical University, Türkiye
Nefise Dilek
Aksaray Üniversitesi, Türkiye
Aksaray Üniversitesi, Türkiye
| Makale Türü | Özgün Makale (SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale) | ||
| Dergi Adı | Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy (Q2) | ||
| Dergi ISSN | 1386-1425 Dergi Bilgileri (2014) | ||
| Dergi Tarandığı Indeksler | SCI-Expanded | ||
| Makale Dili | İngilizce | Basım Tarihi | 05-2014 |
| Kabul Tarihi | – | Yayınlanma Tarihi | 01-05-2014 |
| Cilt / Sayı / Sayfa | 125 / 1 / 319–327 | DOI | 10.1016/j.saa.2014.01.104 |
| Makale Linki | https://linkinghub.elsevier.com/retrieve/pii/S1386142514001255 | ||
| UAK Araştırma Alanları |
Organik Kimya
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| Özet |
| In this study, (E)-4,6-dibromo-3-methoxy-2-[(3-methoxyphenylimino)methyl]phenol has been synthesized and characterized by using X-ray technique and FT-IR experimentally and using B3LYP/6-31G(d,p) and HF/6-31G(d,p) methods theoretically. The intermolecular and intramolecular interactions of the title compound have been determined according to X-ray results. The molecular geometry, vibrational frequencies of the title compound in the ground state have been calculated using the density functional B3LYP and HF method with the 6-31G(d,p) basis set and calculated bond parameters and vibrational frequencies values show good agreement with experimental values. Theoretical and experimental results show that tautomeric form of the structure is phenol-imine form. Besides HOMO–LUMO energy gap, molecular electrostatic potential map were performed at B3LYP/6-31G(d,p) level. It is worthy note of that … |
| Anahtar Kelimeler |
| Crystal structure | DFT and HF methods | Optimized geometry | Radical scavenging activities | Schiff base |
Science Direct
Crystal structure DFT and HF calculations and radical scavenging activities of E 4 6 dibromo 3 methoxy 2 3 methoxyphenylimino methyl phenol
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| Web of Science | 8 |
| Scopus | 8 |
| Google Scholar | 12 |