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Inverse hydrogen bonds between XeH2 and hydride and fluoride derivatives of Li, Be, Na and Mg |
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| Authors: | Fernando Blanco Mohammad Solimannejad Ibon Alkorta Jose Elguero |
| Institution: | 1. Instituto de Química Médica (CSIC), Juan de la Cierva, 3, 28006, Madrid, Spain 2. Quantum Chemistry Group, Department of Chemistry, Arak University, 38156-879, Arak, Iran 3. Centre for Theoretical and Computational Chemistry, Department of Chemistry, University of Oslo, P.O. Box 1033, Blindern, 0315, Oslo, Norway |
| Abstract: | A 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. |
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