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Ab Initio Calculations of Conformational Effects on 13 C Nmr Spectra of Amorphous Polymers
By J. Seelig (editor), R. Born and H. W. Spiess
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Bibliographic Detail
Publisher Springer Verlag
Publication date September 16, 2011
Pages 135
Binding Paperback
Edition Reprint
Book category Adult Non-Fiction
ISBN-13 9783642644900
ISBN-10 3642644902
Dimensions 0 by 6.10 by 9.25 in.
Original list price $129.00
Other format details sci/tech
Summaries and Reviews
Amazon.com description: Product Description: In NMR, it is well-known that the chemical shift conveys structural informa­ tion, e. g. a carbonyl carbon will have a resonance frequency appreciably dif­ ferent from a methyl carbon, etc. The relation between structure and chemical shift is mostly established by empirical rules on the basis of prior experience. It is only quite recently that the advent of both comparatively cheap comput­ ing power and novel quantum chemistry approaches have provided feasible routes to calculate the chemical shift at the ab initio level for molecules of reasonable size. This raises the question whether application of these novel theoretical concepts offers a means of obtaining new structural information for the complex chain molecules one deals with in polymer science. Solid state 13C-NMR spectra of glassy amorphous polymers display broad, partially structured resonance regions that reflect the underlying disorder of the polymer chains. The chemical shift responds to the variation of the ge­ ometry of the chain, and the broad resonance regions can be explained by an inhomogeneous superposition of various chain geometries (and thus chem­ ical shifts). In this review, we present a novel approach to combine polymer chain statistical models, quantum chemistry and solid state NMR to pro­ vide quantitative information about the local chain geometry in amorphous polymers. The statistical model yields the relative occurrence of the various geometries, and quantum chemistry (together with a force field geometry op­ timization) establishes the link between geometry and chemical shift.

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With H. W. Spiess, R. Born | Reprint edition from Springer Verlag (September 16, 2011)
9783642644900 | details & prices | 135 pages | List price $129.00
About: In NMR, it is well-known that the chemical shift conveys structural informa­ tion, e.

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