Synthesis, crystal structure and computational studies of a new Schiff base compound: (E)-4-bromo-2-ethoxy-6-{[(2-methoxyphenyl)-imino]methyl}phenol
| Autor: | Arzu Özek Yıldırım, Murat Gülsu, Çiğdem Albayrak Kaştaş |
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| Přispěvatelé: | Fakülteler, Fen - Edebiyat Fakültesi, Fizik Bölümü |
| Jazyk: | angličtina |
| Rok vydání: | 2018 |
| Předmět: |
Crystal structure
010402 general chemistry Ring (chemistry) 01 natural sciences DFT Research Communications lcsh:Chemistry chemistry.chemical_compound General Materials Science Schiff base 010405 organic chemistry 5-Bromo-3-Ethoxy-2-Hydroxybenzaldehyde Aromaticity General Chemistry 2-Methoxyaniline Schiff Bas Condensed Matter Physics Tautomer Enol 0104 chemical sciences Crystallography 5-bromo-3-ethoxy-2-hydroxybenzaldehyde lcsh:QD1-999 chemistry Potential energy surface Crystal Structure 2-methoxyaniline Monoclinic crystal system |
| Zdroj: | Acta Crystallographica Section E: Crystallographic Communications Acta Crystallographica Section E: Crystallographic Communications, Vol 74, Iss 3, Pp 319-322 (2018) |
| Popis: | The title compound has enol–imine tautomeric form. E/Z isomerism and enol/keto tautomerism energy barriers have been calculated by relaxed potential energy surface scan calculations with DFT methods. The title compound, C16H16BrNO3, which shows enol–imine tautomerism, crystallizes in the monoclinic P21/c space group. All non-H atoms of the molecule are nearly coplanar, with a maximum deviation of 0.274 (3) Å. In the crystal, molecules are held together by weak C—H⋯O, π–π and C—H⋯π 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. |
| Databáze: | OpenAIRE |
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