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).