Asirvatham, P. Samuel ; Subramanian, V. ; Balakrishnan, R. ; Ramasami, T. (2003) Theoretical prediction of 13C NMR chemical shifts of polymers using oligomeric approach Macromolecules, 36 (3). pp. 921-927. ISSN 0024-9297
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Official URL: http://pubs.acs.org/doi/abs/10.1021/ma0258049
Related URL: http://dx.doi.org/10.1021/ma0258049
Abstract
Combined density functional theoretical (DFT) and ab initio methods have been used for the calculation of 13C NMR chemical shifts of some hydrogen-terminated oligomers of ethylene, propylene, isobutylene, ethylene oxide, vinyl alcohol, and acrylonitrile. The 13C isotropic chemical shift (δiso) values are calculated with respect to theoretical isotropic shielding constant (σiso) value of the tetramethylsilane (TMS). The average unsigned error in δiso values of the various oligomers varies between 2 and 5 ppm. The error of ca. 5.22 ppm for acrylonitrile arises mainly due to the cyano carbon. Oligomeric approach has been employed to calculate the δiso values of the corresponding polymers. This approach is validated by the excellent correlation obtained for the linear fits. These calculated δiso values for the polymers are in good agreement with the experimental values.
Item Type: | Article |
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Source: | Copyright of this article belongs to American Chemical Society. |
ID Code: | 107919 |
Deposited On: | 01 Dec 2017 12:20 |
Last Modified: | 01 Dec 2017 12:20 |
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