Infrared matrix-isolation studies of the CS2···HCl molecular complex

Abstract

Matrix isolation infrared spectroscopy has been combined with density functional theory calculations to characterize the molecular complex formed between CS2 and HCl. Besides the shifts on the vibrational modes of the CS2 and HCl subunits, the activation of the symmetrical stretching of the CS2 moiety was also observed in the matrix spectra. Additionally, an intermolecular vibrational mode of S@C@SHCl was detected near 230 cm1 . The bonding properties of the complex have been interpreted by natural bond orbital (NBO) analysis in terms of ‘‘donor–acceptor” interactions.