THIOCARBONYL SPECTROSCOPY: THE INFRARED SPECTRUM AND AB INITIO VIBRATIONAL FREQUENCIES OF CIS- AND TRANS-DITHIOFORMIC ACID IN THE X1A' GROUND STATE

Article abstract of DOI:10.1016/0022-2860(89)85159-2

The low resolution infrared (3100 - 475 cm^-1) spectra of the unstable molecule dithioformic acid, HCSSH, and its monosubstituted isotopomer, dithioformic acid-d1, DCSSH, have been recorded in the gas phase.The spectra are interpreted in terms of an equilibrium between two geometric isomers.Vibrational assignments are based on infrared band contours, stop-flow techniques and vibrational frequencies derived from ab initio calculations performed at the 6-31G*SCF level.Potential energy calculations show that the trans conformer is stabilized by 479 cm^-1 (1370 cal) relative to cis species.