Correlation of Reaction Rates with a Substituent Constant Scale Derived from Calculated Electron Densities for a Computer Control Algorithm

Article abstract of DOI:10.1246/bcsj.66.1583

A new ? substituent scale based on electron density calculations by the AM1 quantum mechanical model has been established and used to correlate rates of O-methylation of substituted phenols, as part of a chemical artificial intelligence to control a fully automated apparatus for <11C>methyl iodide labeling.