Topological analysis of transition states of the concerted molecular decomposition of haloalkanes and alcohols with HHal and HOH elimination

Resumo

The quantum chemical modeling and topological analysis of transition states of the concerted molecular decomposition of haloalkanes and alcohols with the elimination of HHal and HOH were performed for the ten compounds. The possibility of formation of two types of transition states was mentioned, and their electronic structures were studied. The influence of the alkyl substituent at the C atoms on the binding energy and the nature of the transition state was shown. The decomposition activation energies were calculated using the method of density functional theory (DFT/B3LYP/6-311++G**) and the intersecting parabolas method. The calculated results were compared, and their agreement was shown.