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

الموضوعات :

Mostafa Khademi Shamami ¹ , Maryam Daghighi Asli ² , Reza Ghiasi ³

1 - Department of Chemistry, Central Tehran Branch, Tehran, Islamic Azad University, Iran
2 - Department of Chemistry, Central Tehran Branch, Tehran, Islamic Azad University, Iran
3 - Department of Chemistry, East Tehran Branch, Tehran, Islamic Azad University, Iran

تاريخ الإرسال : 06 الأحد , ربيع الثاني, 1439 تاريخ التأكيد : 06 الأحد , ربيع الثاني, 1439 تاريخ الإصدار : 14 الإثنين , ربيع الثاني, 1439

الکلمات المفتاحية:

ملخص المقالة :

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.