| Autor: |
Khan D; Faculty of Physics, University of Vienna, Kolingasse 14-16, 1090 Vienna, Austria., Duarte LJ; Institute of Chemistry, State University of Campinas, Campinas 13083-970, SP, Brazil., Popelier PLA; Department of Chemistry, The University of Manchester, Manchester M13 9PL, UK. |
| Jazyk: |
angličtina |
| Zdroj: |
Molecules (Basel, Switzerland) [Molecules] 2022 Aug 06; Vol. 27 (15). Date of Electronic Publication: 2022 Aug 06. |
| DOI: |
10.3390/molecules27155003 |
| Abstrakt: |
The explanation of the anomeric effect in terms of underlying quantum properties is still controversial almost 70 years after its introduction. Here, we use a method called Relative Energy Gradient (REG), which is able to compute chemical insight with a view to explaining the anomeric effect. REG operates on atomic energy contributions generated by the quantum topological energy decomposition Interacting Quantum Atoms (IQA). Based on the case studies of dimethoxymethane and 2-fluorotetrahydropyran, we show that the anomeric effect is electrostatic in nature rather than governed by hyperconjugation. |
| Databáze: |
MEDLINE |
| Externí odkaz: |
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