Correlation between Two Molecular Orbital Theories on Organic Reactions. II. Radical Substitution

Radical thermochemistry and organic reactions*

Most free radicals are transient species and it is therefore difficult to measure their thermochemical properties. We have used two new techniques that address this problem. Photoacoustic calorimetry was used to measureheats of formation of free radicals and thus homolytic bond strengths, while photomodulated voltammetry was used to measure their oxidation and reduction potentials. The data off...

Organic Peroxides in Radical Synthesis Reactions

Molecular orbital methods in organic chemistry

Quantum Chemical Studies of Radical Cation Rearrangement, Radical Carbonylation, and Homolytic Substitution Reactions

Coral: QSPR modeling of rate constants of reactions between organic aromatic pollutants and hydroxyl radical

The rate constants (K(OH)) of reactions between 78 organic aromatic pollutants and hydroxyl radical were examined. Simplified molecular input line entry system was used as representation of the molecular structure of the pollutants. Quantitative structure-property relationships was developed using CORAL software (http://www.insilico.eu/CORAL) for four random splits of the data into the subtrain...