Ab Initio Calculations of Possible γ-Gauche Effects in the 13C-NMR for Methine and Carbonyl Carbons in Precise Polyethylene Acrylic Acid Copolymers
The impacts of local polymer chain conformations on the methine and carbonyl 13C-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 wit...
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| Format: | Article |
| Language: | English |
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MDPI AG
2013-07-01
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| Series: | Molecules |
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| Online Access: | http://www.mdpi.com/1420-3049/18/8/9010 |