Theoretical study of a conjugated reaction‐center model of anionic acetylene polymerization

The energy of the ground state, charge distribution, and bond orders were calculated by a MO method in the SCF‐CNDO/2 approximation for various configurations of the monomer, dimer, and trimer model of both the associated and dissociated reaction center of an anionic acetylene polymerization. According to the results of these calculations, cooperation of π and σ bonds leads to a charge delocalization which increases with growing chain length and is the reason for kinetic deactivation of the center. Propagation is stopped, probably by a cooperative effect of the kinetic and thermodynamic factors.