Computer experiments on xenon-containing molecules

Abstract

Quantum chemical calculations have been performed on xenon-containing rare gas molecules. The novel HXeY molecules are best characterised as HXe +Y − where Y can be at least H, Cl, Br, I, CN, SH, OH or NCO. A good agreement of MP2/LJ18/6-311++G(2d,2p) results is obtained with respect to the trend in experimental data for the Xe–H stretching wavenumbers of the HXeY molecules. Predictions concerning compounds between Xe and carboxylic acids are made. It is shown that Xe can bind to the carboxy group of the side chains of amino acids, thus, allowing in principle Xe to bind to proteins.