A. Miroshnichenko
Jul 1, 1998
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Journal
Theoretical and Experimental Chemistry
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.