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Inverse hydrogen bonds between XeH2 and hydride and fluoride derivatives of Li, Be, Na and Mg

AuthorsBlanco, F.; Solimannejad, Mohammad; Elguero, José
Issue Date2008
CitationTheoretical Chemistry Accounts 121: 181- 186 (2008)
AbstractA theoretical study of the inverse hydrogen bonds complexes formed by the XeH2 molecule and hydride and fluoride derivatives of Li, Be, Na and Mg has been carried out by means of DFT (B3LYP/DGDZVP) and ab initio [MP2/DGDZVP and MP2/LJ18/6-311++G(2d,2p)] calculations. The complexes obtained present interaction energies up to -81 kJ/mol. The analysis of the electron density shows electron transfer from the XeH2 to the electron acceptor molecules. The calculated absolute chemical shieldings show the high sensitivity of the xenon atom upon complexation. © 2008 Springer-Verlag.
Publisher version (URL)http://dx.doi.org/10.1007/s00214-008-0462-3
Identifiersdoi: 10.1007/s00214-008-0462-3
issn: 1432-881X
Appears in Collections:(IQM) Artículos
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