Theoretical study of electric field-induced intramolecular electron   transfer in donor-acceptor pairs via the rigid space and their   suitability as molecular electronic devices

doi:10.1002/qua.20911

CORC > 北京大学 > 化学与分子工程学院

	Theoretical study of electric field-induced intramolecular electron transfer in donor-acceptor pairs via the rigid space and their suitability as molecular electronic devices
	Lu, SZ
刊名	国际量子化学杂志
	2006
关键词	effective of external electric field electron transfer AB-INITIO PROTEINS SYSTEMS
DOI	10.1002/qua.20911
英文摘要	The geometries of two reaction systems have been optimized under the constraint of C-2 nu symmetry, using the UHF/6-31G method. The potential energy surfaces (PES) of the two systems in different external electric field have been constructed using a linear reaction coordinate. It is concluded that the reorganization energies and electron transfer matrix elements for both systems are almost independent of the external electric field. However, the standard Gibbs energy difference changes remarkably with the change of the external electric field. Hence, the applied electric field leads to the variation of rate constant of electron transfer reaction. The threshold field, where the electron transfer becomes barrier free, is obtained to be 0.0015 a.u. for the anion system 1, and 0.00097 a.u. for the anion system 2. The threshold field for modified system 1, in which the hydrogen atoms linking to benzene rings are replaced by fluorine atom, is 0.0018 a.u. The calculations show that the best way to adjust the threshold field is to adjust the dipole moment of the reaction system by changing the length of the bridge. As the rate constant in field-free case is taken into account, neither reaction systems could be used as molecular electronic device. But if the bridge consists of three or four HCTDs, the rate constant and threshold field will satisfy the practical demand.; Chemistry, Physical; Mathematics, Interdisciplinary Applications; Physics, Atomic, Molecular & Chemical; SCI(E); 2; ARTICLE; 7; 1664-1671; 106
语种	英语
内容类型	期刊论文
源URL	[http://ir.pku.edu.cn/handle/20.500.11897/252092]
专题	化学与分子工程学院
推荐引用方式 GB/T 7714	Lu, SZ. Theoretical study of electric field-induced intramolecular electron transfer in donor-acceptor pairs via the rigid space and their suitability as molecular electronic devices[J]. 国际量子化学杂志,2006.
APA	Lu, SZ.(2006).Theoretical study of electric field-induced intramolecular electron transfer in donor-acceptor pairs via the rigid space and their suitability as molecular electronic devices.国际量子化学杂志.
MLA	Lu, SZ."Theoretical study of electric field-induced intramolecular electron transfer in donor-acceptor pairs via the rigid space and their suitability as molecular electronic devices".国际量子化学杂志 (2006).