Analysis of Reaction Processes On the Basis of the Evolution of Dynamic Orbital Forces: Examples of Cycloadditions, SN 2 Substitution, Nucleophilic Addition, and Hydrogen Transposition.

@article{Chaquin2017AnalysisOR,
  title={Analysis of Reaction Processes On the Basis of the Evolution of Dynamic Orbital Forces: Examples of Cycloadditions, SN 2 Substitution, Nucleophilic Addition, and Hydrogen Transposition.},
  author={Patrick Chaquin and Franck Fuster},
  journal={Chemphyschem : a European journal of chemical physics and physical chemistry},
  year={2017},
  volume={18 20},
  pages={2873-2880}
}
The derivative of the energy of a canonical molecular orbital (MO) [or dynamical orbital forces (DOFs)] with respect to a bond length provides a reliable index of the bonding/antibonding character of this MO on this bond. The DOFs of selected MOs as a function of the reaction coordinate were computed for a panel of model reaction mechanisms: [2+4] (Diels… CONTINUE READING