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How to determine whether intramolecular H⋯H interactions can be classified as dihydrogen bonds

AuthorsAlkorta, Ibon ; Elguero, José ; Grabowski, S. J.
Issue Date2008
PublisherAmerican Chemical Society
CitationThe journal of physical chemistry, A, Molecules, spectroscopy, kinetics, environment & general theory 112: 2721- 2727 (2008)
AbstractDifferent types of intramolecular H⋯H interactions have been analyzed using the MP2/6-311++G(d,p) level of approximation. These are C-H⋯H-B, C-H⋯H-Al, C-H⋯H-C, C-H⋯H-O, O-H⋯H-Al and O-H⋯H-B contacts. Quantum theory of atoms in molecules and natural bond orbitals methods were applied to better understand the nature of these interactions. It was found that some of the species analyzed possess the characteristics of typical hydrogen bonds, such as the O-H⋯O ones. The electron charge transfer from the Lewis base to the antibonding X - H (for example O - H) orbital of the Lewis acid is one such characteristic. The NBO method may be considered decisive to classify any system as dihydrogen bonded. © 2008 American Chemical Society.
Publisher version (URL)http://dx.doi.org/10.1021/jp711387g
Identifiersdoi: 10.1021/jp711387g
issn: 1089-5639
Appears in Collections:(IQM) Artículos
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