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Get Ab Initio Calculations of Conformational Effects on 13C NMR PDF

By Dr. R. Born, Prof. H. W. Spiess (auth.)

ISBN-10: 364260644X

ISBN-13: 9783642606441

ISBN-10: 3642644902

ISBN-13: 9783642644900

The elucidation of the constitution of amorphous structures is without doubt one of the so much not easy difficulties of condensed-matter learn. Our lack of information in regards to the specified constitution of disordered structures at the molecular point contrasts with the swiftly starting to be significance of such fabrics in technology and know-how. good nation NMR is of key value during this zone, because it promises distinctive information regarding internuclear distances and torsional angles in crystals and glasses alike. universal examples of amorphous structures are glassy polymers. There, structural details is encoded within the chemical shifts of 13C-NMR spectra.
This quantity provides a strong new method of resolve this data by means of combining polymer statistical versions, quantum chemistry and sturdy kingdom NMR. It reports the current state-of-the-art, studies formerly unpublished effects, and exhibits methods for extra improvement within the future.

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Extra info for Ab Initio Calculations of Conformational Effects on 13C NMR Spectra of Amorphous Polymers

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It is widely used for the conformational and configurational analysis of low molecular compounds, especially for ring systems with restricted conformational mobility. Moreover, J-couplings are used as a source of structural information [76]. In solid state NMR, the vicinal coupling and its geometry dependence is normally unimportant. In oxidic mineral glasses, a number of investigations [77, 70, 78] have shown that 31 P and 29Si chemical shifts depend in a systematic fashion on bond lengths and bond angles - geometry parameters that are essential for the understanding of the amorphous disorder in these systems (vide infra Sect.

Note that for all spectra - experiment and theory - the width of the spectrum is 50 ppm. The absolute position is not correctly reproduced by the quantum chemical simulations due to the small atomic basis employed and has been adjusted for better comparison. The absolute height of the peaks does not convey any information since, experimentally, different cross polarization efficiencies tend to distort the stoicheometric relations. Thus, the simulated spectra were all scaled to the same peak height.

Because of the correlation of the separate MO contributions with the total chemical shift, all of them display to a certain degree the same geometry dependence (Fig. c, for the y-gauche effect).

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Ab Initio Calculations of Conformational Effects on 13C NMR Spectra of Amorphous Polymers by Dr. R. Born, Prof. H. W. Spiess (auth.)

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