摘要
The Kekulé-based valence bond (VB) method was employed to study the ground state properties of 52 polycyclic aromatic hydrocarbons. The reactivity indices defined upon our VB calculations were demonstrated to be capable of quantitatively interpreting the second order rate constants of the Diels-Alder reactions. The qualitative trends of the reactivities of many homologous series can be also explained based on the local aromaticity index defined in this work.
The Kekulé-based valence bond (VB) method was employed to study the ground state properties of 52 polycyclic aromatic hydrocarbons. The reactivity indices defined upon our VB calculations were demonstrated to be capable of quantitatively interpreting the second order rate constants of the Diels-Alder reactions. The qualitative trends of the reactivities of many homologous series can be also explained based on the local aromaticity index defined in this work.
基金
theNationalNaturalScienceFoundationofChina (Nos.2 0 10 30 0 4and 2 0 0 730 2 0 )
