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

Document Type: Research Paper


1 Department of Chemistry, Central Tehran Branch, Tehran, Islamic Azad University, Iran

2 Department of Chemistry, East Tehran Branch, Tehran, Islamic Azad University, Iran


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.