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Citation: Yan Shun-Qi, Zhang Qi-Yuan, Yan Ji-Min. Theoretical Investigation of the Topochemical Polymerization of Diacetylenes in Solid Phase and the Side-group Effect on the Reactions[J]. Acta Physico-Chimica Sinica, ;1994, 10(01): 26-32. doi: 10.3866/PKU.WHXB19940108 shu

Theoretical Investigation of the Topochemical Polymerization of Diacetylenes in Solid Phase and the Side-group Effect on the Reactions

1.
Institute of Chemistry, Academia Sinica, Beijing 100080

Received Date: 29 May 1992
Available Online: 15 January 1994

The EHCO-ASED method has been used to investigate the reaction mechanism and the effect of side group (R) on it for the following thermal polymerization of diacetylenes in solid phase: MDA→PBT→PDA (R=Li, CH_3, F). The calculated results reveal that the energy gaps approximate to zero at the Reaction Coordinate 0.86 for all R, meanwhile, the symmetries of frontier orbitals change, so that the thermal polymerization es smoothly. It is also found that all side groups affect the reaction mechanism and the activation energy of the polymerization very little but give a significant influence on the thermal stability of the products (PDA). All the correspoding reaction systems have been dealt with by using the EHMO-ASED method and taking different number of repeated units (n), and the variations of average unit energy (E_t) of PBT and PDA with the increasing n have been discussed.
- Solid-state topochemical polymerization,
- Diacetylenes,
- Polydiacetylenes,
- EHMO-ASED,
- EHCO-ASED
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