Infrared Matrix-Isolation Studies of the CS2···HCl Molecular Complex

A. LORENA PICONE; ROSANA M. ROMANO

JOURNAL OF MOLECULAR STRUCTURE

ELSEVIER SCIENCE BV

Año: 2010 vol. 978 p. 187 - 190

0022-2860

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=S···HCl was detected near 230 cm-1. The bonding properties of the complex have been interpreted by Natural Bond Orbital (NBO) analysis in terms of “donor-acceptor” interactions.