The catalytic conversions of CO2 into value added chemicals have attracted the interest of many visionary researchers. In this work, the coupling reaction of aziridine with CO2 has been investigated ...in the absence and presence of organocatalysts (TBD and 7-azaindole) computationally using density functional theory method. The kinetic and thermodynamic parameters of each mechanism were calculated at B3LYP/6-31G (d) level. The results show that, the TBD and 7-azaindole catalyzed reactions of aziridine with CO2 have significantly lower the energy barrier compared to a single step concerted non-catalyzed one. In TBD catalyzed reaction, mechanism I in which the TBD catalyst first interact with CO2 to form TBD-CO2 adduct (zwitterion) and then the zwitterion formed facilitated the ring opening of aziridine to form intermediate is the favorable path. In the case of 7-azaindole catalyzed reaction, mechanism 1 is the most favorable pathway in both gas phase and water phase. However, these parameters were significantly affected in the presence of water using Solvent Model Density (SMD).
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DOBA, IZUM, KILJ, NUK, PILJ, PNG, SAZU, SIK, UILJ, UKNU, UL, UM, UPUK
Cattle tick resistance against acaricides at Bako Teshome Yehualashet (Institute of Agricultural Research, P. O. Box 2003, Addis Ababa); Feseha Gebre Ab (Faculty of Veterinary Medicine, Addis Ababa University, P. O. Box 34, Debre Zeit (Ethiopia))
1987
Conference Proceeding
