A computational study of the cooperativity in clusters of interhalogen derivatives |
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Authors: | Ibon Alkorta Fernando Blanco José Elguero |
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Institution: | (1) Instituto de Química Médica (CSIC), Juan de la Cierva, 3, Madrid, E-28006, Spain |
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Abstract: | The clusters, up to four monomers, of the interhalogen derivatives (FCl, FBr, and ClBr) have been studied by means of ab initio
and DFT methods, up to MP2/aug-cc-pVTZ computational methods. Two dispositions, linear and cyclic, of the clusters have been
studied. Cooperative effects in the geometry, energy, and electron density have been observed in the linear and cyclic dispositions
of these clusters. The Natural Energy Decomposition Analysis shows that the main source of the interaction corresponds to
the polarization term.
Electronic supplementary material The online version of this article (doi:) contains supplementary material, which is available to authorized users. |
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Keywords: | Interhalogen DFT MP2 Cooperativity Non-pairwise effects |
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