Theoretical study on the electron transfer in biological systems I. A method for calculating the electron transfer and its application in spiro pi-electron system

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	Theoretical study on the electron transfer in biological systems I. A method for calculating the electron transfer and its application in spiro pi-electron system
	Zhai, YF; Gu, JD; Jiang, HL; Chen, JZ; Zhu, WL; Chen, KX; Ji, RY
刊名	ACTA CHIMICA SINICA
	1998
卷号	56 期号:11 页码:1081-1086
关键词	electron transfer electron transfer matrix element reorganization energy AM1 method
ISSN号	0567-7351
文献子类	Article
英文摘要	We have added a new function to the MOPAC program package by employing the methods of corresponding orbital transformation and generalized density matrix and developed a new program called MOPAC - ET, which can deal with the electron transfer reactions. We have also calculated a molecule with spiro pi - electronic structure by use of this method and obtained its potential energy surface, exothermicity Delta E, reorganization energy lambda and electron transfer matrix elements V-AB. The results indicate that V-AB and lambda are not obviously affected by the outer electric field while the Delta E is directly proportional to it.. The calculated results of title compound 1 were also compared with that from ab initio method. It was found that our results are consistent with that calculated by ab initio method. This approved the reliability of the program MOPAC - ET. In addition to this, the program has advantages of faster speed and less time consuming over the ab initio methods, thereby can be used to simulate the electron transfer for the large systems such as biological macromolecules.
WOS关键词	CHEMISTRY ; PHASE
WOS研究方向	Chemistry
语种	中文
CSCD记录号	CSCD:444665
出版者	ACTA CHIMICA SINICA
WOS记录号	WOS:000077372200007
内容类型	期刊论文
源URL	[http://119.78.100.183/handle/2S10ELR8/274863]
专题	药物发现与设计中心
通讯作者	Zhai, YF
作者单位	Chinese Acad Sci, Shanghai Inst Mat Med, Shanghai 200031, Peoples R China
推荐引用方式 GB/T 7714	Zhai, YF,Gu, JD,Jiang, HL,et al. Theoretical study on the electron transfer in biological systems I. A method for calculating the electron transfer and its application in spiro pi-electron system[J]. ACTA CHIMICA SINICA,1998,56(11):1081-1086.
APA	Zhai, YF.,Gu, JD.,Jiang, HL.,Chen, JZ.,Zhu, WL.,...&Ji, RY.(1998).Theoretical study on the electron transfer in biological systems I. A method for calculating the electron transfer and its application in spiro pi-electron system.ACTA CHIMICA SINICA,56(11),1081-1086.
MLA	Zhai, YF,et al."Theoretical study on the electron transfer in biological systems I. A method for calculating the electron transfer and its application in spiro pi-electron system".ACTA CHIMICA SINICA 56.11(1998):1081-1086.