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

محورهای موضوعی : پلیمر

Mostafa Khademi Shamami ¹ (Department of Chemistry, Central Tehran Branch, Tehran, Islamic Azad University, Iran)
Maryam Daghighi Asli ² (Department of Chemistry, Central Tehran Branch, Tehran, Islamic Azad University, Iran)
Reza Ghiasi ³ (Department of Chemistry, East Tehran Branch, Tehran, Islamic Azad University, Iran)

تاریخ دریافت : 1396/10/03 تاریخ پذیرش : 1396/10/03 تاریخ انتشار : 1396/10/11

کلید واژه:

چکیده مقاله :

In this study, the carbyne complex, OsCl3(=CCH2CMe3)(PH3)2, structural, themochemical andelectronic properties were studied in solution and gas phases. For this investigation, the chosensolvents were five solvents (methanol, acetone, ethanol, DMSO, nitromethane) with variouspolarities. The influence of solvent polarity on the thermodynamic, structural, solvation energyparameters and frontier orbital energies of the complex were carried out. This study is helpfulopportunity for more understanding the osmium carbyne complexes chemistry, particularly in thearea of catalytic and reactivity properties of osmium carbyne complexes.