Intramolecular Hydrogen Bond Energy and Its Decomposition—O–H∙∙∙O Interactions
The method to calculate the energy of intramolecular hydrogen bond is proposed and tested for a sample of malonaldehyde and its fluorine derivatives; the corresponding calculations were performed at the ωB97XD/aug-cc-pVTZ level. This method based on relationships found for related intermolecular hyd...
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| Format: | Article |
| Language: | English |
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MDPI AG
2021-12-01
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| Series: | Crystals |
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| Online Access: | https://www.mdpi.com/2073-4352/11/1/5 |