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AM1 and ab initio studies on the electron transfer reaction from Q(A) to Q(B) in the bacterial photosynthetic reaction center of Rhodo-pseudomonas viridis
Ma, SH; Xu, H; Zhang, RB; Qu, ZW; Zhang, XK; Zhang, QY
2001
Source PublicationACTA CHIMICA SINICA
ISSN0567-7351
Volume59Issue:12Pages:2042-2049
AbstractThe structures of menoquinone MQ(1) (Q(A)), ubiquinone UQ(1) (Q(B)) and their radical anions are optimized by both the semiempirical AM1 and density functional theory [ B3LYP/6 - 31G (d) ] methods. ne Nelsen's model is used to calculate the internal reorganization energy Ai of the electron transfer ( ET) reaction MQ(1)(-) UQ(1)--> MQ(1)UQ(1)(-). A linear reaction coordinate R is used to construct the double well potential model for the ET reaction, and the results show that the crossing of the two diabatic potential energy curves appears at R approximate to0.30. The closed shell BF SCF calculations have been carried out for the electron transfer systems corresponding to different values of R, then the Koopmans' theorem is applied to estimate the energy level splitting Delta, and the relationship between Delta and R has been obtained. The results show that the minimal value of Delta appears at R = 0.342, which is corresponding to the transition state of the reaction, and V-rp, has been determined according to Delta (min). Then Marcus's two - sphere model is used to calculate the solvent reorganization energy lambda (0). In addition, the activation free energy DeltaG* for the ET reaction has been evaluated. The calculated rate constant k(et) of the ET reaction according to Marcus's theory is 5.93 x 10(4) s(-1), and the half - life time of the ET reaction derived from k(et) is well consistent with the experimental results.
KeywordBacterial Reaction Center q(a) And q(b) Electron Transfer Am1 Dft
Indexed BySCI
Language英语
WOS IDWOS:000172867700002
PublisherSCIENCE CHINA PRESS
Citation statistics
Cited Times:7[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.iccas.ac.cn/handle/121111/77056
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,Xu, H,Zhang, RB,et al. AM1 and ab initio studies on the electron transfer reaction from Q(A) to Q(B) in the bacterial photosynthetic reaction center of Rhodo-pseudomonas viridis[J]. ACTA CHIMICA SINICA,2001,59(12):2042-2049.
APA Ma, SH,Xu, H,Zhang, RB,Qu, ZW,Zhang, XK,&Zhang, QY.(2001).AM1 and ab initio studies on the electron transfer reaction from Q(A) to Q(B) in the bacterial photosynthetic reaction center of Rhodo-pseudomonas viridis.ACTA CHIMICA SINICA,59(12),2042-2049.
MLA Ma, SH,et al."AM1 and ab initio studies on the electron transfer reaction from Q(A) to Q(B) in the bacterial photosynthetic reaction center of Rhodo-pseudomonas viridis".ACTA CHIMICA SINICA 59.12(2001):2042-2049.
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