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Título: | Theoretical study of the halogen-hydride complexes between XeH2 and carbon halogenated derivatives |
Autor: | Solimannejad, Mohammad; Malekani, M.; Alkorta, Ibon CSIC ORCID | Fecha de publicación: | 2010 | Editor: | Elsevier | Citación: | Journal of Molecular Structure: THEOCHEM 955: 140- 144 (2010) | Resumen: | The halogen-bonded complexes formed between XeH2 with different halogen donor molecules have been studied at the MP2/6-311++G(2d,2p)/def2-TZVPP, MP2/DGDZVP, and B3LYP/DGDZVP computational levels. The complexes formed present stabilities between -4.8 and -24.6kJ/mol at MP2/6-311++G(2d,2p)/def2-TZVPP level. Red shifts of C-X along with blue shifts of Xe-H vibrational stretching frequencies were predicted. Linear correlations have been found between the total charge transfer due to the complex formation and other parameters as dipole moment enhancement (R2=0.98), and electron density at bond critical points (R2=0.97). © 2010 Elsevier B.V. | URI: | http://hdl.handle.net/10261/81193 | DOI: | 10.1016/j.theochem.2010.06.004 | Identificadores: | doi: 10.1016/j.theochem.2010.06.004 issn: 0166-1280 |
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