Theoretical Studies of Quantum Amplified Isomerizations for Imaging Systems Involving Hexamethyl Dewar Benzene and Related Systems.

The ring-opening reactions of the radical cations of hexamethyl Dewar benzene (1) and Dewar benzene have been studied using density functional theory (DFT) and complete active-space self-consistent field (CASSCF) calculations. Compound 1 is known to undergo photoinitiated ring opening by a radical c...

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Bibliographic Details

Published in:	Journal of the American Chemical Society Vol. 128; no. 24; pp. 7835 - 7846
Main Authors:	Norton, Joseph E., Olson, Leif P., Houk, K. N.
Format:	Article
Published:	American Chemical Society 6/21/2006
Subjects:	Ring-opening polymerization Isomerization Benzene Imaging systems Density functionals Cations Quantum chemistry
Online Access:	View this record in EBSCOhost