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David Ferro-Costas, Nicolás Otero, Ana M. Graña and Ricardo A. Mosquera A QTAIM-based energy partitioning for understanding the physical origin of conformational preferences: Application to the Z effect in O=C-X-R and related units Journal of Computational Chemistry 33

Version of Record online: 23 AUG 2012 | DOI: 10.1002/jcc.23090

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Energy partitioning based on QTAIM analysis indicates that the most important interaction in the stabilization of the Z conformer in formic acid is the attraction of the oxygen carbonyl electron density by the acid hydrogen nucleus. This method also reveals important shortcomings in the explanation provided by the hyperconjugative method.

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