DOI: 10.1016/j.theochem.2010.06.004

Theoretical study of the halogen-hydride complexes between XeH2 and carbon halogenated derivatives

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 −24.6 kJ/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).