Molecular structure, quantum mechanical calculation and radical scavenging activities of (E)-4, 6-dibromo-2-[(3, 5-dimethylphenylimino) methyl]-3-methoxyphenol and (E)-4, 6 …
Yazarlar (6)
Can Alaşalvar
Mustafa Serkan Soylu
Aytaç Güder
Prof. Dr. Çiğdem ALBAYRAK KAŞTAŞ Sinop Üniversitesi, Türkiye
Gökhan Apaydın
Nefise Dilek Sinop Üniversitesi
| Makale Türü | Özgün Makale (Uluslararası alan indekslerindeki dergilerde yayınlanan tam makale) | ||
| Dergi Adı | Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy | ||
| Makale Dili | – | Basım Tarihi | 09-2014 |
| Cilt / Sayı / Sayfa | 130 / 0 / 357–366 | DOI | – |
| Makale Linki | https://www.sciencedirect.com/science/article/pii/S1386142514004806 | ||
| UAK Araştırma Alanları |
Organik Kimya
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| Özet |
| In this study, (E)-4,6-dibromo-2-[(3,5-dimethylphenylimino)methyl]-3-methoxyphenol and (E)-4,6-dibromo-2-[(2,6-dimethylphenylimino)methyl]-3-methoxyphenol compounds have been synthesized and characterized by using X-ray crystallographic method, FT-IR and Density functional method. The molecular geometry, vibrational frequencies of the title compounds in the ground state have been calculated by using B3LYP with the 6-31G(d,p) basis set. The tautomeric form of the compounds has been demonstrated by using single crystal X-ray method, FT-IR spectrometer and DFT method. In addition, HOMO–LUMO energy gap, molecular electrostatic potential map and NBO analysis of the compounds are performed at B3LYP/6-31G(d,p) level. It may be remarked that the free radical scavenging activities of the title compounds were assessed using DPPHradical dot, DMPDradical dot+, and ABTSradical dot+ assays … |
| Anahtar Kelimeler |