Abstract
In this investigation, the spectroscopic properties (IR and 13C NMR) of the carbyne complex OsCl3(≡CCH2CMe3)(PH3)2 are investigated in the gas and solution phases. The polarizable continuum model is used to study the solvent effect on these parameters. The wavenumbers of selected IR-active vibrations and 13C NMR chemical shifts of the carbyne atom in various solvents (acetone, methanol, ethanol, nitromethane, DMSO) are calculated and correlated with the Kirkwood–Bauer–Magat equation and the linear solvation energy relationship.
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