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- W2064734523 abstract "In this paper, we present a detailed energetic decomposition of intramolecular O···X interactions (X being O, S, or a halogen atom) based on the interacting quantum atoms approach of Pendás and co-workers. The nature of these interactions (repulsive or attractive, more or less electrostatic) is discussed in the framework of Bader's atoms in molecules theory, a particular emphasis being put on delocalization (measured by delocalization indexes and in terms of the source function) and on the exchange contributions. Notably, the concept of exchange channels introduced by Pendás and collaborators provides means of rationalizing and predicting the presence of bond critical points, enhancing the physical meaning of bond paths." @default.
- W2064734523 created "2016-06-24" @default.
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- W2064734523 date "2013-01-08" @default.
- W2064734523 modified "2023-10-01" @default.
- W2064734523 title "On the physical role of exchange in the formation of an intramolecular bond path between two electronegative atoms" @default.
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- W2064734523 doi "https://doi.org/10.1063/1.4770495" @default.
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