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

Abstract

In this study, the carbyne complex, OsCl3(=CCH2CMe3)(PH3)2, structural, themochemical and<br />electronic properties were studied in solution and gas phases. For this investigation, the chosen<br />solvents were five solvents (methanol, acetone, ethanol, DMSO, nitromethane) with various<br />polarities. The influence of solvent polarity on the thermodynamic, structural, solvation energy<br />parameters and frontier orbital energies of the complex were carried out. This study is helpful<br />opportunity for more understanding the osmium carbyne complexes chemistry, particularly in the<br />area of catalytic and reactivity properties of osmium carbyne complexes.<br /><br />