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Ab Initio Calculations of Possible γ-Gauche Effects in the (13)C-NMR for Methine and Carbonyl Carbons in Precise Polyethylene Acrylic Acid Copolymers
The impacts of local polymer chain conformations on the methine and carbonyl (13)C-NMR chemical shifts for polyethylene acrylic acid p(E-AA) copolymers were predicted using ab initio methods. Using small molecular cluster models, the magnitude and sign of the γ-gauche torsional angle effect, along w...
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
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MDPI
2013
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6269996/ https://www.ncbi.nlm.nih.gov/pubmed/23899834 http://dx.doi.org/10.3390/molecules18089010 |