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Hydrogen Transfer Reaction in Polycyclic Aromatic Hydrocarbon Radicals
文献类型:期刊论文
作者:Liu, Huiting[1]  Yan, Liuming[2]  Yue, Baohua[3]  Li, Aijun[4]  
机构:[1]Department of Chemistry, Innovative Drug Research Center, College of Sciences, 99 Shangda Road, Shanghai 200444, China
[2]Department of Chemistry, Innovative Drug Research Center, College of Sciences, 99 Shangda Road, Shanghai 200444, China
[3]Department of Chemistry, Innovative Drug Research Center, College of Sciences, 99 Shangda Road, Shanghai 200444, China
[4]Research Center for Composite Materials, Shanghai University, 99 Shangda Road, Shanghai 200444, China
通讯作者:Yan, L.(liuming.yan@shu.edu.cn)
年:2014
期刊名称:JOURNAL OF PHYSICAL CHEMISTRY A影响因子和分区
卷:118
期:25
页码范围:4405-4414
增刊:正刊
收录情况:SCI(E)(WOS:000338184600005)  EI(20142717902649)  
所属部门:材料科学与工程学院
语言:外文
ISSN:1089-5639
被引频次:2
人气指数:57
浏览次数:57
摘要:
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-Ramsperger-Kassel-Marcus theory an ...More
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