期刊
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
卷 129, 期 20, 页码 6536-6546出版社
AMER CHEMICAL SOC
DOI: 10.1021/ja070392a
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The formation of peripentacene during the high-temperature vacuum sublimation of pentacene (P) in the presence of trace amounts of 6,13-dihydropentacene (DHP) has been studied computationally with density functional theory. Computational and kinetic analyses indicate that competing mechanisms involving a series of H atom transfers initiated by hydrogen transfer from DHP to P can account for the formation of peripentacene. The overall reaction is predicted to proceed with a free energy barrier of 36.1 kcal/mol and to be autocatalytic. Kinetic modeling supports the proposed mechanism.
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