Abstract
Ab initio computational chemistry methods have been used to study the molecular structure of polymeric materials. We present here theoretical results for the barriers to internal rotation in several Polyalkylmethacrylate polymers. We also include the results of independent investigations of the backbone and side chain conformations. Our calculations quantitatively reproduce the experimentally determined relaxation energies. It appears that the original experimental assignments are not correct. However, our theoretical predictions are in agreement with the results of new sophisticated temperature dependent NMR experiments.
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© 1986 D. Reidel Publishing Company
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Laskowski, B.C., Jaffe, R.L., Komornicki, A. (1986). Theoretical Study of the Conformational Properties and Torsional Potential Functions of Polyalkylmethacrylate Polymers. In: Smith, V.H., Schaefer, H.F., Morokuma, K. (eds) Applied Quantum Chemistry. Springer, Dordrecht. https://doi.org/10.1007/978-94-009-4746-7_22
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DOI: https://doi.org/10.1007/978-94-009-4746-7_22
Publisher Name: Springer, Dordrecht
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