Intramolecular Hydrogen Bond Energy and Its Decomposition—O–H∙∙∙O Interactions
Keyword(s):
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.
2006 ◽
Vol 110
(45)
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pp. 12519-12523
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2012 ◽
Vol 68
(8)
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pp. o2400-o2400
2006 ◽
Vol 62
(5)
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pp. o1679-o1681
2007 ◽
Vol 111
(28)
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pp. 6472-6480
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2011 ◽
Vol 32
(14)
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pp. 2996-3004
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2007 ◽
Vol 111
(42)
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pp. 10885-10885
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2009 ◽
Vol 113
(27)
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pp. 7927-7932
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