Next Article in Journal
Solid-, Solution-, and Gas-state NMR Monitoring of 13C-Cellulose Degradation in an Anaerobic Microbial Ecosystem
Next Article in Special Issue
Determining Chemical Reactivity Driving Biological Activity from SMILES Transformations: The Bonding Mechanism of Anti-HIV Pyrimidines
Previous Article in Journal
Aporphine Alkaloids from the Leaves of Phoebe grandis (Nees) Mer. (Lauraceae) and Their Cytotoxic and Antibacterial Activities
Previous Article in Special Issue
Decomposition Mechanisms and Kinetics of Novel Energetic Molecules BNFF-1 and ANFF-1: Quantum-Chemical Modeling
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

Department of Nanostructured and Electronic Materials, Sandia National Laboratories, Albuquerque, NM 87185, USA
Received: 23 June 2013 / Revised: 19 July 2013 / Accepted: 23 July 2013 / Published: 29 July 2013
(This article belongs to the Special Issue Computational Chemistry)
Download PDF [908 KB, uploaded 18 June 2014]

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.

Share & Cite This Article

Further Mendeley | CiteULike
Export to BibTeX |
EndNote
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.

View more citation formats

Related Articles

Article Metrics

For more information on the journal, click here

Comments

Cited By

[Return to top]
Molecules EISSN 1420-3049 Published by MDPI AG, Basel, Switzerland RSS E-Mail Table of Contents Alert