First principle study of the structure of conjugated amides and thioamides
| Autor: | Elena Balabanova, Zhivko Velkov, Yasen Velkov, Alia Tadjer |
|---|---|
| Rok vydání: | 2007 |
| Předmět: |
chemistry.chemical_classification
Electron density Chemistry First principle study Ab initio Conjugated system Condensed Matter Physics Atomic and Molecular Physics and Optics Delocalized electron chemistry.chemical_compound Computational chemistry Amide Density functional theory Physical and Theoretical Chemistry Thioamide |
| Zdroj: | International Journal of Quantum Chemistry. 107:1765-1771 |
| ISSN: | 1097-461X 0020-7608 |
| DOI: | 10.1002/qua.21234 |
| Popis: | On the basis of ab initio and density functional theory (DFT) calculations of the o-coumaric amide and thioamide, the latter is found to have better delocalization. It is demonstrated that the thioamide function features stronger attraction for electron density from the conjugated residue. Therefore, the electronic distribution in the thioamide favors stable phenoxyl radical formation. This is a reason to expect better antioxidant activity of the thioamide. © 2006 Wiley Periodicals, Inc. Int J Quantum Chem, 2007 |
| Databáze: | OpenAIRE |
| Externí odkaz: |
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