Hydrogen Transfer Reaction in Polycyclic Aromatic Hydrocarbon Radicals

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• 作者：Huiting Liu ; Liuming Yan ; Baohua Yue ; Aijun Li
• 刊名：Journal of Physical Chemistry A
• 出版年：2014
• 出版时间：June 26, 2014
• 年：2014
• 卷：118
• 期：25
• 页码：4405-4414
• 全文大小：686K
• ISSN：1520-5215

文摘

Density functional theory calculations have been successfully applied to investigate the formation of hydrocarbon radicals and hydrogen transfer pathways related to the chemical vapor infiltration process based on model molecules of phenanthrene, anthra[2,1,9,8-opqra]tetracene, dibenzo[a,ghi]perylene, benzo[uv]naphtho[2,1,8,7-defg]pentaphene, and dibenzo[bc,ef]ovalene. The hydrogen transfer reaction rate constants are calculated within the framework of the Rice鈥揜amsperger鈥揔assel鈥揗arcus theory and the transition state theory by use of the density functional theory calculation results as input. From these calculations, it is concluded that the hydrogen transfer reaction between two bay sites can happen almost spontaneously with energy barrier as low as about 4.0 kcal mol^鈥?, and the hydrogen transfer reactions between two armchair sites possess lower energy barrier than those between two zigzag sites.