Abstract
A theoretical model for predicting which diacetylene monomers will undergo topochemical polymerization has been developed. The semiempirical SCF-MO methods MNDO, AMI, and PM3 have been used to carry out calculations based on this model. These methods were used to minimize the monomer geometries and the intermolecular distances and angles (R and α) between the monomer pairs. They have been applied to reactive and unreactive derivatives as well as some unknown derivatives. The results from these calculations suggest that this method may be applicable to a large variety of substituted diacetylene monomers. Specific examples of cases which show both the utility and the limitations of the model are discussed.
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