Mechanistic study on the coupling reaction of CO2 with propylene oxide catalyzed by (CH3 )4 PI·MgCl2.

The mechanistic study of CO2 coupling with propylene oxide (PO) into cyclic carbonate catalyzed by (CH3 )4 PI has been investigated using the B3 LYP/6-311++G (d, p)/B3 LYP/6-31G (d) level of theory for non-iodine atoms and LANL2DZ was used, together with its associated basis set for the iodine atom. Two hypothetical reaction mechanisms were proposed for the studied reaction and thermodynamic and kinetic parameters were computed for each step to determine the more favorable route. The density functional theory (DFT) study reveals that the reaction prefers to proceed through a three-step mechanism (pathway II) than a tri-molecular intermediate (pathway I) where the CO2 and the catalyst act simultaneously on the PO ring. The rate-determining step of the catalytic reaction is found to be the ring-opening step with an energy barrier of 27.1 kcal/mol (pathway II) in the gas phase, which is kinetically more favorable than that of non-catalytic CO2 fixation with a relatively higher barrier of 63.7 kcal/mol. The synergetic effect of MgCl2 is tested as a cocatalyst for the (CH3 )4 PI/MgCl2 catalyzed reaction and it gave a better result and minimized the activation energy for the reaction and the rate-determining step was the ring closure with the free energy of activation 18.8 kcal/mol in the gas phase. The polarizable continuum model was used to account for the solvent effect, obtaining the best results of 23.1 kcal/mol in water for pathway I and 16.5 kcal/mol and 14.9 kcal/mol in dimethyl sulfoxide for pathway II and binary system, respectively.

In Vitro Antibacterial and Antioxidant Activities of Roasted and Green Coffee Beans Originating from Different Regions of Ethiopia.

Coffee is among the most traded commodities and consumed beverages worldwide primarily for its stimulating effects. Moreover, coffee is known to contain various bioactive compounds with significant health benefits including antibacterial and antioxidant activities. However, Ethiopia as the origin of coffee and producer and exporter of varieties of Coffea arabica has made little study on the health aspects of this beverage. The aim of this study was to examine the antibacterial and antioxidant activities and content of coffee samples from different localities of Yorgacheffe and Jimma; and roasted, ground, and packed samples purchased from a coffee shop in Addis Ababa. Medium-roasted-boiled and lyophilized coffee extracts were tested on eight gram-negative and gram-positive bacterial strains. The agar-well diffusion method was used to test the extracts determining the minimum inhibitory and bactericidal concentrations. For coffee antioxidant activity and content, light-roasted (both field and shop samples) and green coffee bean extracts were tested using the free radical 2.2-diphenyl-l-pict1hydrazyl (DPPH) IC50 percent inhibition protocol. The samples showed strong antibacterial and antioxidant activity and substantial antioxidant content. Significant variation was noted in the antibacterial activities of the different coffee samples. Moreover, the growth-inhibitory strength of each coffee sample was variable for different test bacteria. A coffee sample with the best antibacterial activity had also the highest antioxidant activity/content. The shop coffee had the lowest bioactivity. The observed variations in the antibacterial and antioxidant activities among the samples probably indicate the diversity of the Ethiopian coffee related, among other factors, to the coffee plant genetics and agroecology.