| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5390497 | Chemical Physics Letters | 2006 | 4 Pages |
Abstract
Ab initio and density functional studies of the properties of 11 linear dihydrogen-bonded complexes pairing XeH2 with different proton donor molecules was undertaken at the MP2/6-311++G(2d,2p)/LJ18, MP2/DGDZVP, and B3LYP/DGDZVP computational levels. Red shifts of H-X along with blue shifts of Xe-H vibrational stretching frequencies were predicted. A linear correlation was established between interaction energies versus dipole moment enhancements of neutral complexes (R2Â =Â 0.99). It is shown that there are linear correlations between absolute chemical shielding of 129Xe and 1H versus the charge on these atoms in XeH2 studied complexes (R2Â =Â 0.99 and 0.96, respectively).
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Authors
Mohammad Solimannejad, Leyla Mohammadi Amlashi, Ibon Alkorta, Jose Elguero,