(E)-3-[(3-Bromophenyl)iminomethyl]benzene-1,2-diol: a combined X-ray and computational structural study
Yükleniyor...
Tarih
2009
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Acta Crystallographica Section E
Erişim Hakkı
Özet
The title compound, C13H10BrNO2, exists as an enol-imine form in the crystal and adopts an E configuration with respect to the C=N double bond. The molecule is close to planar, with a dihedral angle of 6.88 (14)° between the aromatic rings. Intramolecular O-H...N and O-H...O hydrogen bonds generate S(6) and S(5) ring motifs, respectively. The crystal structure is stabilized by intermolecular O-H...O hydrogen-bond interactions, forming R22(10) and R22(20) chains along [100]. ab initio Hartree-Fock (HF), density-functional theory (DFT) and semi-empirical (AM1 and PM3) calculations and full-geometry optimizations were also performed. Although there are some discrepancies between the experimental and calculated parameters, caused presumably by the O-H...O hydrogen-bond interactions, there is an acceptable general agreement between them.
Açıklama
Anahtar Kelimeler
Single-crystal X-ray study
Kaynak
WoS Q Değeri
Scopus Q Değeri
Cilt
Sayı
Künye
Keleşoğlu, Z., Büyükgüngör, O., Albayrak, Ç., Odabaşoğlu, M. "(E)-3-[(3-Bromophenyl)iminomethyl]benzene-1,2-diol: a combined X-ray and computational structural study". Acta Crystallographica Section E, (2009). E65, o2410-o2411.
