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

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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
刊名	ACTA CHIMICA SINICA
	2001
卷号	59 期号:12 页码:2042-2049
关键词	Bacterial Reaction Center q(a) And q(b) Electron Transfer Am1 Dft
ISSN号	0567-7351
英文摘要	The 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.
语种	英语
出版者	SCIENCE CHINA PRESS
WOS记录号	WOS:000172867700002
内容类型	期刊论文
源URL	[http://ir.iccas.ac.cn/handle/121111/77055]
专题	中国科学院化学研究所
通讯作者	Zhang, QY
作者单位	Chinese Acad Sci, Inst Chem, Ctr Mol Sci, State Key Lab Struct Chem Unstable & Stable Speci, Beijing 100080, Peoples R China
推荐引用方式 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.