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Abstract
Correlation between activation energies of the aldol and ene reactions and the reduced masses of the raw materials was revealed by semi-empirical molecular orbital calculations. It was found that there is a singular point where the activation energy changes from decreasing to increasing or to nearly unchanging as the reduced mass increases, and the nonlinear change can be approximated by a quadratic curve. When the coefficient of determination of the correlation was greater than 0.8, the the reduced mass at the singular point was 40-120.
Supplementary materials
Title
Data for the analysis of correlation between reduced mass and computed activation energy
Description
Supplementary table 1: Data for the analysis of correlation between reduced mass and computed activation energy in six types of aldol reactions.
Supplementary table 2: Data for the analysis of correlation between reduced mass and computed activation energy in two types of carbonyl-ene reactions.
Supplementary table 3: Data for the analysis of correlation between reduced mass and computed activation energy in five types of ene reactions.
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