Exploration of Solvent Effects on the Spectroscopic Properties (Ir and 13C NMR) in the OsCl3(≡CCH2CMe3)(PH3)2 Carbyne Complex

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.