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• W2034657093 endingPage "9160" @default.
• W2034657093 startingPage "9153" @default.
• W2034657093 abstract "A theoretical study of the mechanism and kinetics of the OH hydrogen abstraction from hydroxyacetone is presented. Optimum geometries and frequencies have been computed at the BHandHLYP/6-311++G(d,p) level of theory for all stationary points. Energy values have been improved by single-point calculations at the above geometries using CCSD(T)/ 6-311++G(d,p). The rate coefficients are calculated for the temperature range 280−500 K by using conventional transition state theory (TST), including tunneling corrections. Our analysis supports a stepwise mechanism involving the formation of a reactant complex in the entrance channel and a product complex in the exit channel, for all the modeled paths. Four experimental values of the rate constant at 298 K have been previously reported: three of them in great agreement (∼3 × 10-12 cm3 molecule-1 s-1), and one of them twice larger. The calculations in the present work support the smaller value. A curved Arrhenius plot was found in the studied temperature range; thus the expression that best describes the obtained data is = 5.29 × 10-23T3.4e1623/T cm3 molecule-1 s-1. The activation energy was found to vary with temperature from −1.33 to +0.15 kcal/mol." @default.
• W2034657093 created "2016-06-24" @default.
• W2034657093 creator A5053156610 @default.
• W2034657093 date "2006-07-01" @default.
• W2034657093 modified "2023-10-17" @default.
• W2034657093 title "Theoretical Study on the Reaction of Tropospheric Interest: Hydroxyacetone + OH. Mechanism and Kinetics" @default.
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• W2034657093 doi "https://doi.org/10.1021/jp061705b" @default.
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• W2034657093 hasPublicationYear "2006" @default.
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