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STRUCTURAL STUDIES OF POLYPYRROLES - OLIGOMERIZATION MECHANISM OF N-METHACRYLOYL PYRROLE
Date
1993-03-11
Author
YURTSEVER, E
Toppare, Levent Kamil
HALLENSLEBEN, ML
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This work is licensed under a
Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License
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The oligomerization mechanism of N-methacryloyl pyrrole was studied using semiempirical calculations. Starting with the monomer, a large number of dimer, trimer and tetramer structures were optimized. On comparison of alpha-alpha, alpha-beta and beta-beta type pyrrole-pyrrole linkages, it was found that beta-beta type bonding is the most stable form. On average, the introduction of one alpha-type linkage requires about 5 kcal mol-1 of energy.
Subject Keywords
Conducting polymers
,
Behavior
URI
https://hdl.handle.net/11511/44712
Journal
THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE
DOI
https://doi.org/10.1016/0166-1280(93)87087-t
Collections
Department of Chemistry, Article