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-dibromo-2-[(2,6-dimethylphenylimino)methyl]-3- methoxyphenol compounds
Yükleniyor...
Dosyalar
Tarih
2014
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
PERGAMON-ELSEVIER SCIENCE
Erişim Hakkı
info:eu-repo/semantics/closedAccess
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 DPPH., DMPD.+, and ABTS(.+) assays. The obtained results show that especially compound 2 has effective DPPH. (SC50 1.52 +/- 0.14 mu g/mL), DMPD.+ (SC50 1.22 +/- 0.21 mu g/mL), and ABTS' (SC50 3.32 +/- 0.17 mu g/mL) scavenging activities compared with standards (BHA, rutin, and trolox).
Açıklama
Anahtar Kelimeler
Schiff Base, Crystal Structure, DFT Method, Radical Scavenging Activities
Kaynak
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
WoS Q Değeri
N/A
Scopus Q Değeri
Q1
Cilt
130
