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- W3116266722 abstract "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 hydrogen bonds is compared with other approaches which may be applied to estimate the intramolecular hydrogen bond energy. Particularly, methods based on the comparison of the system that contains the intramolecular hydrogen bond compared with corresponding conformations where such interaction does not occur are discussed. The function-based energy decomposition analysis, FB-EDA, of the intramolecular hydrogen bonds is also proposed here." @default.
- W3116266722 created "2021-01-05" @default.
- W3116266722 creator A5067732848 @default.
- W3116266722 date "2020-12-23" @default.
- W3116266722 modified "2023-10-01" @default.
- W3116266722 title "Intramolecular Hydrogen Bond Energy and Its Decomposition—O–H∙∙∙O Interactions" @default.
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- W3116266722 doi "https://doi.org/10.3390/cryst11010005" @default.
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