Theoretical study of photochemical hydrogen abstraction by triplet aliphatic carbonyls by using density functional theory
The density functional theory (DFT) and quantum theory of atoms in molecules (QTAIM) have been used to study the lowest lying spin states of the photochemical hydrogen abstraction reaction by formaldehyde, acetaldehyde, and acetone in the presence of different hydrogen donors: propane, 2-propanol, a...
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| Principais autores: | , , , , |
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| Formato: | article |
| Idioma: | English |
| Publicado em: |
American Chemical Society
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| Assuntos: | |
| Endereço do item: | https://repositorio.ufrn.br/jspui/handle/123456789/29212 |
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