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Studies of the solvent effects on the internal reorganization energy for electron transfer of uracil and its anion with ONIOM
Zhang, RB; Zhang, XD; Qu, ZW; Ai, XC; Zhang, XK; Zhang, QY
2003-04-25
Source PublicationJOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
ISSN0166-1280
Volume624Pages:169-176
AbstractIn this paper, the aqueous adiabatic electron affinity (AEA) of Uracil (U) and internal reorganization energy lambda(i) of the self-exchange electron transfer (ET) reaction between Uracil and Uracil anion radical (U-.) in aqueous solution were studied. The effect of the solvation was studied with the recently developed hybrid quantum molecular chemical method, ONIOM. In all calculations, the geometrical optimization for U and U-. was performed at B3LYP/6-31++G(d) level. As for the solvent surroundings, the seven water molecules as the first hydration shell were adopted and treated with B3LYP, PM3 and AMBER methods, namely, ONIOM (B3LYP:B3LYP), ONIOM (B3LYP:PM3) and ONIOM (B3LYP:Amber) methods, respectively. The values of AEA for Uracil, predicted by the above three methods, are small positive ones. The geometrical differences between neutral and anion radical molecules of U originate mainly from those of dihedral angles. According to the corresponding dipole moment values, the excess electron in U-. should be trapped dominantly by dipole-bound way. The calculated lambda(i) values by ONIOM (B3LYP:B3LYP) and ONIOM (B3LYP:PM3) are close to each other within 0.89%. The lambda(i) value from ONIOM (B3LYP:Amber) is in agreement with the one from SCRF-CPCM very well. Finally, the calculation results of the detailed geometries and molecular interaction mode-effect of U and U-. and related water molecules in the hydration shell were discussed. (C) 2003 Elsevier Science B.V. All rights reserved.
KeywordSolvent Effect Internal Reorganization Energy Of Electron Transfer Electron Affinity Uracil-water Hydration Complex Oniom
Indexed BySCI
Language英语
WOS IDWOS:000182170700021
PublisherELSEVIER SCIENCE BV
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Document Type期刊论文
Identifierhttp://ir.iccas.ac.cn/handle/121111/80826
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, Ctr Mol Sci,Grad Sch, Beijing 100080, Peoples R China
Recommended Citation
GB/T 7714
Zhang, RB,Zhang, XD,Qu, ZW,et al. Studies of the solvent effects on the internal reorganization energy for electron transfer of uracil and its anion with ONIOM[J]. JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM,2003,624:169-176.
APA Zhang, RB,Zhang, XD,Qu, ZW,Ai, XC,Zhang, XK,&Zhang, QY.(2003).Studies of the solvent effects on the internal reorganization energy for electron transfer of uracil and its anion with ONIOM.JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM,624,169-176.
MLA Zhang, RB,et al."Studies of the solvent effects on the internal reorganization energy for electron transfer of uracil and its anion with ONIOM".JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM 624(2003):169-176.
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