| Autor: |
Özek Yıldırım A; Department of Physics, Faculty of Arts and Sciences, Giresun University, Turkey., Gülsu M; Department of Physics, Faculty of Arts and Sciences, Giresun University, Turkey., Albayrak Kaştaş Ç; Department of Chemistry, Faculty of Arts and Sciences, Sinop University, Turkey. |
| Jazyk: |
angličtina |
| Zdroj: |
Acta crystallographica. Section E, Crystallographic communications [Acta Crystallogr E Crystallogr Commun] 2018 Feb 07; Vol. 74 (Pt 3), pp. 319-322. Date of Electronic Publication: 2018 Feb 07 (Print Publication: 2018). |
| DOI: |
10.1107/S2056989018002062 |
| Abstrakt: |
The title compound, C 16 H 16 BrNO 3 , which shows enol-imine tautomerism, crystallizes in the monoclinic P 2 1 / c space group. All non-H atoms of the mol-ecule are nearly coplanar, with a maximum deviation of 0.274 (3) Å. In the crystal, mol-ecules are held together by weak C-H⋯O, π-π and C-H⋯π inter-actions. 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: |
MEDLINE |
| Externí odkaz: |
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