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Title

Traditional and ion-pair halogen-bonded complexes between chlorine and bromine derivatives and a nitrogen-heterocyclic carbene

AuthorsDonoso-Tauda, Oscar; Jaque, Pablo; Elguero, José ; Alkorta, Ibon
Issue Date2014
PublisherAmerican Chemical Society
CitationThe journal of physical chemistry, A, Molecules, spectroscopy, kinetics, environment & general theory 118: 9552-9560 (2014)
AbstractA theoretical study of the halogen-bonded complexes (A-X···C) formed between halogenated derivatives (A-X; A = F, Cl, Br, CN, CCH, CF3, CH3, H; and X = Cl, Br) and a nitrogen heterocyclic carbene, 1,3-dimethylimidazole-2-ylidene (MeIC) has been performed using MP2/aug′-cc-pVDZ level of theory. Two types of A-X:MeIC complexes, called here type-I and -II, were found and characterized. The first group is described by long C-X distances and small binding energies (8-54 kJ·mol-1). In general, these complexes show the traditional behavior of systems containing halogen-bonding interactions. The second type is characterized by short C-X distances and large binding energies (148-200 kJ·mol-1), and on the basis of the topological analysis of the electron density, they correspond to ion-pair halogen-bonded complexes. These complexes can be seen as the interaction between two charged fragments: A- and +[X-CIMe] with a high electrostatic contribution in the binding energy. The charge transfer between lone pair A(LP) to the ?∗ orbital of C-X bond is also identified as a significant stabilizing interaction in type-II complexes.
URIhttp://hdl.handle.net/10261/107964
DOI10.1021/jp506663x
Identifiersdoi: 10.1021/jp506663x
issn: 1520-5215
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