2013
DOI: 10.1080/1062936x.2013.792869
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Quantitative relationship between rate constants and molecular structure descriptors for the gas phase hydrogen abstraction reactions

Abstract: The abstraction of hydrogen by general radicals has a wide role in environmental and also in technological processes because it results in reactive free radicals that play a vital role in atmospheric chemistry and also in biochemical processes. In addition to experimental studies, the theoretical modelling of this elementary reaction has been important for understanding and predicting respective rate constants. In this paper, molecular descriptors in the context of a QSAR approach are used to codify the relati… Show more

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