An ab initio study of structural stability of poly(phenylacetylene) dimers and trimers

摘要: Abstract The energies of various stable isomers poly(phenylacetylene) dimers and trimers were optimized by ab initio methods. calculations performed using the 3-21G 6-31G∗ basis sets. stability was predicted to increase in order: dimer 2 > 3 1. From calculated energies, (trans) is be about kcal mol−1 lower energy than (cis). cis-trans (structures 1 3), trans-trans 5 6) trimers, have most isomers. Only trimer can formed from 2. Thus, polymer formation likely occur based on this with a tail-head-tail-head addition.