ICCAS OpenIR
The inner-sphere electron transfer from benzenitrile anion radical to carbon dioxide
Guo, JX; Wang, YN; Zhang, QY
1998-03-01
Source PublicationACTA PHYSICO-CHIMICA SINICA
ISSN1000-6818
Volume14Issue:3Pages:193-197
AbstractThe process of electron transfer (ET) from benzenitrile radical anion to carbon dioxide is studied by the quantum chemical semiempirical AML and ab initio methods on 3-21G and parlization 6-21G* levels. The results showed that the donor-to-acceptor distance in the precursor is 0.2728 nm for AM1, 0.2479 nm for UHF/3-21G and 0.2769 nm for UHF/6-31G*. In such a short distance, the; HOMO in donor and LUMO in acceptor will approach and overlap considerably, which correspondes to a nonnegligible interaction between the donor and the acceptor. It showed that this ET reaction is not a simple out-sphere but rather an inner-sphere process; the violation of Marcus theory for this reaction can therefore be explained reasonabley. The binding energy of the precursor is calculated to be 0.19 eV for AM1 and 0.26 eV for ab initio 6-31G* level.
KeywordInner-sphere Electron Transfer Am1 Ab Initio Method
DOI10.3866/PKU.WHXB19980301
Indexed BySCI
Language英语
WOS IDWOS:000074858500001
PublisherPEKING UNIV PRESS
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Document Type期刊论文
Identifierhttp://ir.iccas.ac.cn/handle/121111/74600
Collection中国科学院化学研究所
Corresponding AuthorZhang, QY
AffiliationChinese Acad Sci, Inst Chem, State Key Lab Struct Chem Unstable & Stable Speci, Beijing 100080, Peoples R China
Recommended Citation
GB/T 7714
Guo, JX,Wang, YN,Zhang, QY. The inner-sphere electron transfer from benzenitrile anion radical to carbon dioxide[J]. ACTA PHYSICO-CHIMICA SINICA,1998,14(3):193-197.
APA Guo, JX,Wang, YN,&Zhang, QY.(1998).The inner-sphere electron transfer from benzenitrile anion radical to carbon dioxide.ACTA PHYSICO-CHIMICA SINICA,14(3),193-197.
MLA Guo, JX,et al."The inner-sphere electron transfer from benzenitrile anion radical to carbon dioxide".ACTA PHYSICO-CHIMICA SINICA 14.3(1998):193-197.
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