(E)-2-[(2-Bromophenylimino)methyl]-5-methoxyphenol: X-ray and DFT-calculated structures
[ X ]
Tarih
2010
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Maik Nauka/Interperiodica/Springer
Erişim Hakkı
info:eu-repo/semantics/closedAccess
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-HaEuro broken vertical bar N hydrogen bond and three dimensional crystal structure is primarily determined by C-HaEuro broken vertical bar pi and weak van der Waals interactions. The strong O-HaEuro broken vertical bar 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.
Açıklama
Anahtar Kelimeler
Schiff-Bases, Conformation, Tautomerism, Density
Kaynak
Crystallography Reports
WoS Q Değeri
Q4
Scopus Q Değeri
Q4
Cilt
55
Sayı
7
