Solvent Influences on the Structure, Thermochemical Parameters, and Electronic Properties in a Carbyne Complex Catalyst: OsCl3(≡CCH2CMe3)(PH3)2

In this study, the carbyne complex, oscl3(≡cch2cme3)(ph3)2, structural, themochemical and electronic properties were studied in solution and gas phases. for this investigation, the chosen solvents were five solvents (methanol, acetone, ethanol, dmso, nitromethane) with various polarities. the influence of solvent polarity on the thermodynamic, structural, solvation energy parameters and frontier orbital energies of the complex were carried out. this study is helpful opportunity for more understanding the osmium carbyne complexes chemistry, particularly in the area of catalytic and reactivity properties of osmium carbyne complexes.