Theoretical study on the lithium--halogen exchange reaction of 1,1-dihaloalkenes with methyllithium and the nucleophilic substitution reaction of the resulting alpha-halo alkethyllithium

Full details of the theoretical study are reported on the lithium--halogen reaction of 1,1-dihaloalkenes with methyllithium and the nucleophilic substitution reaction of the resulting alpha-halo alkenyllithium compounds. The thermodynamic preferences were predicted correctly by the energy differences of the products.