Methyl Affinities of Substituted Styrenes, their Homologs and Analogs

Carrock, Fred; Szwarc, M.

doi:10.1021/ja01525a003

Cited by 19 publications

(2 citation statements)

References 1 publication

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“…The k r values for the small organic molecules used in this study were compiled from literature data. ,− Invaluable assistance in collecting the data was provided by Dr. Kàroly Héberger. All reactions are believed to be by addition only …”

Section: Methodsmentioning

confidence: 99%

Prediction of Methyl Radical Addition Rate Constants from Molecular Structure

Bakken

Jurs

1999

J. Chem. Inf. Comput. Sci.

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Multiple linear regression and computational neural networks (CNNs) are used to develop quantitative structure-property relationships for methyl radical addition rate constants. Structure based descriptors are used to numerically encode substrate information for 191 compounds. Descriptors can be classified as topological, geometric, electronic, or combination. A six-descriptor CNN was developed that produced training set rms error ) 0.381 log units and rms error ) 0.496 log units for an external prediction set. A sevendescriptor CNN was used to build a model for a subset of 172 of the compounds. Training set rms error was 0.424 log units and prediction set rms error reduced to 0.409 log units. Model predictions were on the order of experimental error.

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Section: Methodsmentioning

confidence: 99%

Prediction of Methyl Radical Addition Rate Constants from Molecular Structure

Bakken

Jurs

1999

J. Chem. Inf. Comput. Sci.

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“…It is well known that alkyl radicals are much poor hydrogen abstractors. For example, Carrock and Szwarc 16 reported that the rate of addition of methyl radicals to styrene is about 800 times larger than that of hydrogen abstraction by methyl radicals from isooctane at 65°C. Therefore, it is reasonable to assume that undecyl radicals produced from 2b add to MSD quantitatively and free radical efficiency of 2b is double the yield of le (i.e., 51 %).…”

Section: Cage Reactionmentioning

confidence: 99%