Substituent effects on induced current densities in penta- and heptafulvenes
- 11 February 2002
- journal article
- research article
- Published by Royal Society of Chemistry (RSC) in Journal of the Chemical Society, Perkin Transactions 2
- No. 3,p. 502-507
- https://doi.org/10.1039/b109812h
Abstract
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 π 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.Keywords
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