(E)-3-[(3-(Trifluoromethyl)phenylimino)methyl] benzene-1,2-diol: X-ray and DFT calculated structures
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Tarih
2010
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Erişim Hakkı
Özet
The crystal structure of (E)-3-[(3-(Trifluoromethyl)phenylimino)-methyl]benzene-1,2-diol was determined using X-ray diffraction and the molecular structure was investigated with density functional theory (DFT). The X-ray study showed that the title compound has a strong intramolecular O-H. . . N hydrogen bond and 3-dimensional crystal networks are primarily determined by O-H. . .O intermolecular hydrogen bonds and weak van der Waals interactions. The strong O-H. . .N bond is evidence of the preference for the phenol-imine tautomeric form in the solid state. Optimized molecular geometry was calculated with DFT at the B3LYP/6-31G(d,p) level. The results from both experiment and theoretical calculations for the title compound are compared with each other in this study.
Açıklama
Anahtar Kelimeler
Mühendislik, Kimya
Kaynak
Turkish Journal of Chemistry
WoS Q Değeri
Scopus Q Değeri
Cilt
34
Sayı
3
