典型文献
A Mechanistic Switch in C-H Bond Activation by Elusive FeV(O)(TAML)Reaction Intermediate:A Theoretical Study
文献摘要：
The divergent behavior of C-H bond oxidations of aliphatic sub-strates compared to those of aro-matic substrates shown in Gupta's experiment was mechanistically studied herein by means of den-sity functional theory calculations.Our calculations reveal that such difference is caused by different reaction mechanisms between two kinds of substrates(the aliphatic cyclohexane,2,3-dimethylbutane and the aromatic toluene,ethylbenzene and cumene).For the aliphatic substrates,C-H oxidation by the oxidant FeV(O)(TAML)is a hydrogen atom transfer process;whereas for the aromatic substrates,C-H oxidation is a proton-coupled electron transfer(PCET)process with a proton transfer character on the transition state,that is,a proton-coupled electron transfer process holding a proton transfer-like transition state(PCET(PT)).This difference is caused by the strongπ-π interactions between the tetra-anionic TAML ring and the phenyl ring of the aromatic substrates,which has a"pull"effect to make the electron transfer from substrates to the Fe=O moiety inefficient.
文献关键词：
中图分类号：
作者姓名：
Anran Zhou;Zhiqiang Fu;Xuanyu Cao;Yufen Zhao;Yong Wang
作者机构：
Institute of Drug Discovery Technology,Ningbo University Ningbo 315211,China;Qian Xuesen Collaborative Research Center of Astrochemistry and Space Life Sciences,Ningbo University Ningbo 315211,China;Key Laboratory of Industrial Ecology and Environmental Engineering(Ministry of Education),School of Environmental Science and Technology,Dalian University of Technology,Dalian 116024,China
文献出处：
引用格式：
[1]Anran Zhou;Zhiqiang Fu;Xuanyu Cao;Yufen Zhao;Yong Wang-.A Mechanistic Switch in C-H Bond Activation by Elusive FeV(O)(TAML)Reaction Intermediate:A Theoretical Study)[J].化学物理学报（英文版）,2022(02):383-389
A类：
Elusive,FeV,dimethylbutane,cumene
B类：
Mechanistic,Switch,Bond,Activation,by,TAML,Reaction,Intermediate,Theoretical,Study,divergent,behavior,bond,oxidations,aliphatic,compared,those,substrates,shown,Gupta,experiment,was,mechanistically,studied,herein,means,den,sity,functional,theory,calculations,Our,reveal,that,such,difference,caused,different,reaction,mechanisms,between,two,kinds,cyclohexane,aromatic,toluene,ethylbenzene,For,oxidant,hydrogen,atom,transfer,process,whereas,proton,coupled,electron,PCET,character,transition,state,holding,like,PT,This,strong,interactions,tetra,anionic,ring,phenyl,which,has,pull,effect,make,from,moiety,inefficient
AB值：
0.537285
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