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Molecules 2013, 18(8), 9010-9020; doi:10.3390/molecules18089010
Article

Ab Initio Calculations of Possible γ-Gauche Effects in the 13C-NMR for Methine and Carbonyl Carbons in Precise Polyethylene Acrylic Acid Copolymers

Received: 23 June 2013; in revised form: 19 July 2013 / Accepted: 23 July 2013 / Published: 29 July 2013
(This article belongs to the Special Issue Computational Chemistry)
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Abstract: 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 with the impact of local tetrahedral structure distortions near the carbonyl group, on the 13C-NMR chemical shifts were determined. These 13C-NMR chemical shift variations were compared to the experimental trends observed for precise p(E-AA) copolymers as a function acid group spacing and degree of zinc-neutralization in the corresponding p(E-AA) ionomers. These ab initio calculations address the future ability of 13C-NMR chemical shift variations to provide information about the local chain conformations in p(E-AA) copolymer materials.
Keywords: ab initio; 13C-NMR; chemical shift; trans-gauche; γ-gauche; methine; carbonyl ab initio; 13C-NMR; chemical shift; trans-gauche; γ-gauche; methine; carbonyl
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

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MDPI and ACS Style

Alam, T.M. Ab Initio Calculations of Possible γ-Gauche Effects in the 13C-NMR for Methine and Carbonyl Carbons in Precise Polyethylene Acrylic Acid Copolymers. Molecules 2013, 18, 9010-9020.

AMA Style

Alam TM. Ab Initio Calculations of Possible γ-Gauche Effects in the 13C-NMR for Methine and Carbonyl Carbons in Precise Polyethylene Acrylic Acid Copolymers. Molecules. 2013; 18(8):9010-9020.

Chicago/Turabian Style

Alam, Todd M. 2013. "Ab Initio Calculations of Possible γ-Gauche Effects in the 13C-NMR for Methine and Carbonyl Carbons in Precise Polyethylene Acrylic Acid Copolymers." Molecules 18, no. 8: 9010-9020.


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