The anionic polymerization behavior of phenyl-substituted [3]dendralene derivatives, 2-phenyl[3]dendralene (2-P3D) and (Z)-1-phenyl[3]dendralene (1Z-P3D), was theoretically investigated using DFT calculation. The kinetic analysis based on the activation Gibbs free energy of the chain propagation showed that the anionic polymerization of 1Z-P3D proceeded with highly regioselective character; however, that of 2-P3D did not. By conformational and molecular orbital analyses, it was suggested that an effective conjugation of phenyl substituent with the chain end carbanion had a significant effect in the regioselectivity of the anionic polymerization of phenyl-substituted [3]dendralene derivatives.
- Tsukasa Takagi
- Tomoyuki Toda
- Katsuhiko Takenaka
