ELECTRIC-FIELD INDUCED INTRAMOLECULAR ELECTRON-TRANSFER IN SPIRO PI-ELECTRON SYSTEMS AND THEIR SUITABILITY AS MOLECULAR ELECTRONIC DEVICES - A THEORETICAL-STUDY

被引：355
|
作者：
FARAZDEL, A [1 ]
DUPUIS, M [1 ]
CLEMENTI, E [1 ]
AVIRAM, A [1 ]
机构：
[1] IBM CORP,THOMAS J WATSON RES CTR,YORKTOWN HTS,NY 10598
来源：
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY | 1990年 / 112卷 / 11期
关键词：
D O I：
10.1021/ja00167a016
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
Intramolecular electron-transfer properties and their dependence on an external electric field are studied for a typical rigid spiro π-σ-π molecular cation by ab initio MO methods. Our study indicates that the molecule exhibits characteristics appropriate for molecular device applications. Formulas and algorithms are presented for the calculation of the ubiquitous electron-transfer matrix element. © 1990, American Chemical Society. All rights reserved.
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页码：4206 / 4214
页数：9
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