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Tena Tarade and Valerije Vrček Reactivity of amines with hypochlorous acid: Computational study of steric, electronic, and medium effects International Journal of Quantum Chemistry 113

Article first published online: 13 FEB 2012 | DOI: 10.1002/qua.24007

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N-Chlorination reactions of alkyl-, cycloalkyl-, heterocyclic, and aromatic amines by HOCl have been investigated computationally in the gas and aqueous phase. Different descriptors for the amine reactivity have been considered. The comparative study provides good agreement with the experimental order of reactivity within each group of amines and has predictive power for studying larger systems.

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