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Title of Journal: Theor Chem Acc

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Abbravation: Theoretical Chemistry Accounts

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Springer-Verlag

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10.1016/0304-4149(84)90009-7

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1432-2234

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Theoretical study of the competitive decomposition

Authors: Feng Wang Dong Bo Cao Gang Liu Jie Ren Yong Wang Li
Publish Date: 2009/11/24
Volume: 126, Issue: 1-2, Pages: 87-98
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Abstract

The groundstate potential energy surface of the 1hexyl system including the main decomposition and isomerization processes has been calculated with the MPW1K BB1K MPWB1K MPW1B95 BMK M052X and CBSQB3 methods On the basis of these data thermal rate coefficients of different reaction channels and branching ratios were then calculated using the master equation formulation at 250–2500 K The results clearly point out that the 15 H atom transfer reaction of 1hexyl radical with exothermicity proceeds through the lowest reaction barrier whereas the decomposition processes are thermodynamically unfavorable with large endothermicity The temperature effect is important on the relative importance of different reactions in the 1hexyl system In the lowtemperature range of 250–900 K isomerization reactions especially 15 H atom transfer reaction of 1hexyl radical are dominating and responsible for over 8217 of all the reactions due to their smaller reaction barriers than those of the decomposition reactions Furthermore an equilibrium process involving the isomeric forms of the hexyl radicals appearing at relative low temperature was validated theoretically However isomerization and decomposition processes are kinetically competitive and simultaneously important under normal pyrolysis conditionsThe authors gratefully acknowledge the financial support from National Natural Science Foundation of China under Grant No 20590361 and the National Outstanding Young Scientists Foundation of China under Grant No 20625620 This work is also supported by Synfuels China Co Ltd

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