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Ab initiostudy of long-range electron transfer between biphenyl anion radical and naphthalene

✍ Scribed by Xiangyuan Li; Shunqing Xiao; Fucheng He

Book ID
105637843
Publisher
SP Science China Press
Year
1999
Tongue
English
Weight
534 KB
Volume
42
Category
Article
ISSN
1674-7291

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πŸ“œ SIMILAR VOLUMES

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Intermolecular electron transfer ET between the parallel benzene anion radical and neutral benzene is studied at the UHFr4-31G level. It is found Ε½ y1 . that the diabatic activation energy remains almost invariant 14.2 kJ mol when d, the distance between the two parallel benzene rings, is ) 0.45 nm.

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## Abstract Concerning the theoretical estimation of internal reorganization energy contributed by the tortional motion between biphenyl and biphenyl anion radical, direct calculation of self‐exchange electron transfer reaction was investigated. With the introduction of a proper average bond length