Abstract
The MNDO method was used to study the extremal points on the potential energy surface of the reaction of bromine and 1-heptene. The formation of 1,2-dibromoheptane is energetically favored relative to formation of 1-bromo-2-heptene. (H2O)nHBr associates reduce the activation energy of the transition state and act as a strong catalytic agent for the molecular reaction.
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Lvov Research Institute of Judicial Examination, 7 Soborna pl., Lvov 290004, Ukraine. Translated from Teoreticheskaya i Éksperimental'naya Khimiya, Vol. 34, No. 4, pp. 239–243, July–August, 1998.
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Miroshnichenko, A.N. Quantum chemical study of the effect of hydrogen bromide-water associates on the bromination of 1-heptene. Theor Exp Chem 34, 218–222 (1998). https://doi.org/10.1007/BF02523251
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DOI: https://doi.org/10.1007/BF02523251