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Theoretical studies on the self-exchange electron-transfer reaction between 2,3-dicyano-5,6-dichloro-p-benzoquinone (DDQ) and its radical anion DDQ(-.)
Ma, SH; Zhang, XD; Xu, H; Shen, LL; Zhang, XK; Zhang, QY
2001-03-16
Source PublicationJOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY
ISSN1010-6030
Volume139Issue:2-3Pages:97-104
AbstractThe structure of 2,3-dicyano-5,6-dichloro-p-benzoquinone (DDQ) and its radical anion was optimized by semi-empirical AM1, PM3, ab initio HF/3-21G, 6-31G, 6-31G(d), 6-31+G(d), and density functional B3LYP/6-31G(d), 6-31+G(d) methods. Nelsen's model was used to calculate the internal reorganization energy hi. The results of hi from the AM1, PM3 and B3LYP methods are reasonable, while those from the HF method are too large because of not considering the effect of electron correlation. The linear reaction coordinate R was used to construct the double-well potential surface for the donor and acceptor, and then the transition state was determined at the point of R = 0.50. Then Marcus's two-sphere model was applied to estimate the solvent reorganization energy lambda (o) in different solvents CH3CN, benzonitrile, acetone, CHCl3, and CH2Cl2. The electron transfer (ET) matrix element V-rp was calculated using two-state model. The self-exchange ET reaction rate constants k(ET) in different solvents were calculated and the results were consistent with the experimental values. The reason why the behavior of self-exchange ET reaction between DDQ and DDQ(-.) does not correlate with Marcus's theory was discussed as well. (C) 2001 Elsevier Science B.V. All rights reserved.
KeywordDdq Self-exchange Electron Transfer Am1 And Pm3 Ab Initio Dft-b3lyp
Indexed BySCI
Language英语
WOS IDWOS:000167512200002
PublisherELSEVIER SCIENCE SA
Citation statistics
Cited Times:13[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.iccas.ac.cn/handle/121111/77012
Collection中国科学院化学研究所
Corresponding AuthorZhang, QY
AffiliationChinese Acad Sci, Inst Chem, Ctr Mol Sci, State Key Lab Struct Chem Unstable & Stable Speci, Beijing 100080, Peoples R China
Recommended Citation
GB/T 7714
Ma, SH,Zhang, XD,Xu, H,et al. Theoretical studies on the self-exchange electron-transfer reaction between 2,3-dicyano-5,6-dichloro-p-benzoquinone (DDQ) and its radical anion DDQ(-.)[J]. JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY,2001,139(2-3):97-104.
APA Ma, SH,Zhang, XD,Xu, H,Shen, LL,Zhang, XK,&Zhang, QY.(2001).Theoretical studies on the self-exchange electron-transfer reaction between 2,3-dicyano-5,6-dichloro-p-benzoquinone (DDQ) and its radical anion DDQ(-.).JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY,139(2-3),97-104.
MLA Ma, SH,et al."Theoretical studies on the self-exchange electron-transfer reaction between 2,3-dicyano-5,6-dichloro-p-benzoquinone (DDQ) and its radical anion DDQ(-.)".JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY 139.2-3(2001):97-104.
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