1995
DOI: 10.1515/zna-1995-0113
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Deuteron NMR of Methyl Groups in theTunneling Regime. A Single Crystal Study of Aspirin-CD3

Abstract: We dedicate this paper to Prof. Dr. Werner Müller-Warmuth on the occasion of his 65th birthday. Z. T. L. and U. H. owe much to his advice.We report the first single crystal deuteron NMR spectra of CD3 groups which display the socalled ±ß, ± (|a| ± ß) and ±(2|a| ± ß) lines characteristic of rotational tunneling in a sufficiently clear manner to allow a quantitative comparison with the respective theory developed in 1988 by the group of W. Müller-Warmuth. The molecular system we study is aspirin-CD3. We recorded… Show more

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Cited by 52 publications
(64 citation statements)
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“…(Other parameters are important but mainly to both allow us to say we are indeed looking at methyl and t-butyl group rotation and to allow us to distinguish between the methyl groups bonded to the Si atom and those in the t-butyl group.) E NMR can be related to a barrier for methyl group rotation [44][45][46][47][48] and it is generally between 0 and 20% smaller than the barrier. 46,47 As such, E NMR , which is measured to within ±10% or so, can be a stand in for the rotational barrier.…”
Section: Discussionmentioning
confidence: 99%
“…(Other parameters are important but mainly to both allow us to say we are indeed looking at methyl and t-butyl group rotation and to allow us to distinguish between the methyl groups bonded to the Si atom and those in the t-butyl group.) E NMR can be related to a barrier for methyl group rotation [44][45][46][47][48] and it is generally between 0 and 20% smaller than the barrier. 46,47 As such, E NMR , which is measured to within ±10% or so, can be a stand in for the rotational barrier.…”
Section: Discussionmentioning
confidence: 99%
“…11 The effective barrier obtained for glassy ASA from the temperature dependence of 〈T 1 〉 is much lower, see Fig. 3, but nevertheless 〈T 1 〉 is longer.…”
mentioning
confidence: 90%
“…(1) There is an NMR activation energy closely related to a barrier to CF 3 (or CH 3 ) reorientation. [31][32][33][34][35] In the Conclusions (Sec. IV) we divide this into an intramolecular and an intermolecular component and compare the two components in seven compounds similar to 1-3 (1-3 and four others).…”
Section: Beckmann and Rheingoldmentioning
confidence: 93%