Steric effects on reaction rates. XI. Solvolysis of tertiary carbon substrates rationalized by molecular mechanics calculations
|Published in||Journal of Computational Chemistry. 1989, vol. 10, no. 7, p. 863-868|
|Abstract||The steric energy difference (Est) between tertiary carbenium ions (R+) and the corresponding alcohols has been calculated by MM2 for a series of tertiary nonbridgehead substrates and correlated with their rate of solvolytic reactivity. Satisfactory correlation is obtained, except for p-nitrobenzoates of highly congested substrates. The slope and intercept of the correlations remain almost unchanged if bridge-head substrates are included in the plot. However, the quality of the fit is better for bridgehead substrates alone.|
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|MULLER, Paul, MAREDA, Jiri. Steric effects on reaction rates. XI. Solvolysis of tertiary carbon substrates rationalized by molecular mechanics calculations. In: Journal of Computational Chemistry, 1989, vol. 10, n° 7, p. 863-868. https://archive-ouverte.unige.ch/unige:6251|