"A Generalized Resonance Model for Substituted 1,4Benzoquinones" M. Nonella
J. Phys. Chem. 103A, 1999, 70697075
Abstract: Resonance effects are known to affect vibrational spectra and electrochemical properties of substituted quinones. On the basis of the results of density functional
calculations on several singly substituted 1,4benzoquinones we propose an extended resonance model which can account for the most prominent substituent effects onto
the force constants of carboncarbon and carbonoxygen bonds. The calculations show that the two proposed resonance mechanisms are closely coupled. This interplay
of the two effects renders a quantitative prediction of force constants of substituted 1,4benzoquinone difficult. We nevertheless can give some simple rules which in many
cases can give a good estimate for expected force constant changes upon substitution of 1,4benzoquinone.
BMO authors (in alphabetic order): Marco Nonella
