Synthesis, crystal structure and computational studies of a new Schiff base compound: (E)-4-bromo-2-ethoxy-6-{[(2-methoxyphenyl)-imino]methyl}phenol
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Tarih
2018
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Int Union Crystallography
Erişim Hakkı
info:eu-repo/semantics/openAccess
Özet
The title compound, C16H16BrNO3, which shows enol-imine tautomerism, crystallizes in the monoclinic P2(1)/ c space group. All non-H atoms of the molecule are nearly coplanar, with a maximum deviation of 0.274 ( 3) angstrom. In the crystal, molecules are held together by weak C-H center dot center dot center dot O, pi-pi and C-H center dot center dot center dot pi interactions. The E/Z isomerism and enol/keto tautomerism energy barriers of the compound have been calculated by relaxed potential energy surface scan calculations with DFT methods. To observe the changes in the aromatic ring, HOMA aromaticity indexes were calculated during the scan process. Total energy and HOMA change curves were obtained to visualize results of the scan calculations.
Açıklama
Anahtar Kelimeler
Schiff bas, crystal structure, DFT, 5-bromo-3-ethoxy-2-hydroxybenzaldehyde, 2-methoxyaniline
Kaynak
Acta Crystallographica Section E-Crystallographic Communications
WoS Q Değeri
N/A
Scopus Q Değeri
N/A
Cilt
74
