ICCAS OpenIR
AMI and ab initio studies on the internal reorganization energy of self-exchange electron transfer reactions of several quinone derivatives
Ma, SH; Zhang, XD; Xu, H; Zhang, XK; Zhang, QY
2001-08-01
Source PublicationCHINESE SCIENCE BULLETIN
ISSN1001-6538
Volume46Issue:15Pages:1242-1251
AbstractThe semiempirical AMI method, ab initio (HF/3-21G, 6-31G, 6-31G(d), 6-31+G(d)) and DFT (B3LYP/6-31G(d), 6-31+G(d)) methods were used to optimize the geometry of DDQ and its anion radical DDQ-(.) Nelsen's model was used to calculate the internal reorganization energy lambda (i) of self-exchange electron transfer (ET) reactions. The calculated lambda (i) results of DDQ/DDQ-(.) by AM1 and B3LYP/6-31G(d), 6-31+G(d) methods are close to each other and consistent with the reported values; while those from Hartree-Fock methods are too large because of not considering
KeywordDdq Menaquinone (Mq(n)) Self-exchange Electron Transfer Internal Reorganization Energy Am1 Ab Initio Dft
Indexed BySCI
Language英语
WOS IDWOS:000171106200003
PublisherSCIENCE PRESS
Citation statistics
Cited Times:3[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.iccas.ac.cn/handle/121111/77992
Collection中国科学院化学研究所
Corresponding AuthorZhang, QY
AffiliationChinese Acad Sci, 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. AMI and ab initio studies on the internal reorganization energy of self-exchange electron transfer reactions of several quinone derivatives[J]. CHINESE SCIENCE BULLETIN,2001,46(15):1242-1251.
APA Ma, SH,Zhang, XD,Xu, H,Zhang, XK,&Zhang, QY.(2001).AMI and ab initio studies on the internal reorganization energy of self-exchange electron transfer reactions of several quinone derivatives.CHINESE SCIENCE BULLETIN,46(15),1242-1251.
MLA Ma, SH,et al."AMI and ab initio studies on the internal reorganization energy of self-exchange electron transfer reactions of several quinone derivatives".CHINESE SCIENCE BULLETIN 46.15(2001):1242-1251.
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