Substituent effects on induced current densities in penta- and heptafulvenes

被引：28

作者：

Havenith, RWA ^{[1
]}

Fowler, PW ^{[1
]}

Steiner, E ^{[1
]}

机构：

[1] Univ Exeter, Sch Chem, Exeter EX4 4QD, Devon, England

来源：

JOURNAL OF THE CHEMICAL SOCIETY-PERKIN TRANSACTIONS 2 | 2002年 / 03期

关键词：

D O I：

10.1039/b109812h

中图分类号：

O62 [有机化学];

学科分类号：

070303 ; 081704 ;

摘要：

Explicit ring-current maps based on distributed-origin coupled Hartree-Fock calculations are constructed for substituted penta- and heptafulvenes CnHnX(n=5, 7; X=NH2+, O, NH, CH2, BH2-). The pattern changes from paratropic to diatropic current in the five-membered ring (vice versa for the seven-membered ring) as X changes from strong electron acceptor to donor. The trend is explained by a new analysis of frontier-orbital contributions that links the currents in these substituted molecules to those in the parent carbocycle.

引用

页码：502 / 507

页数：6

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