Theoretical investigation on H abstraction reaction mechanisms and rate constants of Isoflurane with the OH radical |
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| Authors: | Hongjiang Ren |
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| Institution: | 1. Key Laboratory for Surface Engineering and Remanufacturing of Shaanxi Province, School of Chemical Engineering, Xi'an University, Xi'an, China;2. Laboratory of Theoretical and Computational Photochemistry, Ministry of Education, College of Chemistry, Beijing Normal University, Beijing, Chinahjren@xawl.edu.cn xjli@xawl.edu.cn |
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| Abstract: | The mechanism of H abstraction reactions for Isoflurane with the OH radical was investigated using density functional theory and G3(MP2) duel theory methods. The geometrical structures of all the species were fully optimised at B3LYP/6-311++G** level of theory. Thermochemistry data were obtained by utilising the high accurate model chemistry method G3(MP2) combined with the standard statistical thermodynamic calculations. Gibbs free energies were used for the reaction channels analysis. All the reaction channels were confirmed throughout the intrinsic reaction coordinate analysis. The results show that two channels were obtained, which correspond to P(1) and P(2) with the respective activation barriers of 63.03 and 54.82 kJ/mol. The rate constants for the two channels over a wide temperature range of 298.15–2000 K were predicted and the calculated data are in agreement with the experimental one. The results show that P(2) is the dominant reaction channel under 800 K and above 800 K, it can be found that P(1) will be more preferable reaction channel. |
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| Keywords: | Isoflurane ·OH radical H abstraction reaction rate constants G3(MP2) |
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