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Revisiting the Van Vleck second moment for characterizing molecular motion in organic solids [dataset] Open Access

Van Vleck's classic theory of the second moment of lineshapes in 1H nuclear magnetic resonance (NMR) is reworked in a form that allows the effect of rapid molecular motion on second moments to be calculated in a semi-analytical fashion. This is much more efficient than existing approaches, and also extends previous analyses of (non-dynamic) dipolar networks in terms of site-specific root-sum-square dipolar couplings. The non-local nature of the second moment means that it can discriminate between overall motions that are difficult to discriminate using alternative approaches, such as measurements of NMR relaxation. The value of reviving second moment studies is illustrated on the plastic solids diamantane and triamantane. In the case of triamantane, straightforward measurements of 1H lineshapes on milligram samples show that the molecules in the higher temperature phase undergo multi-axis jumps, information that is not accessible either to diffraction studies or alternative NMR approaches. The efficiency of the computational methods means that the second moments can be calculated using a readily extensible and open-source Python code.

Descriptions

Resource type
Dataset
Contributors
Creator: Hodgkinson, Paul 1
Contact person: Hodgkinson, Paul 1
Data collector: Wickins, Helen M. 1
1 Durham University, UK
Funder
Engineering and Physical Sciences Research Council
Research methods
Other description
Script for calculating dipolar 2nd moments under molecular motion is published in the GitHub repository:  https://github.com/CCP-NC/dipolar_averages

Keyword
Solid state
NMR
Molecular motion
Subject
Nuclear magnetic resonance spectroscopy
Location
Language
Cited in
doi:10.1063/5.0151022
Identifier
ark:/32150/r1qz20ss572
doi:10.15128/r1qz20ss572
Rights
Creative Commons Attribution 4.0 International (CC BY)

Publisher
Durham University
Date Created
2023-03-16

File Details

Depositor
P. Hodgkinson
Date Uploaded
Date Modified
15 June 2023, 13:06:29
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Characterization
File format: zip (ZIP Format)
Mime type: application/zip
File size: 30693365
Last modified: 2023:06:14 20:59:34+01:00
Filename: M2 data.zip
Original checksum: edee981a03a5413f13011ac1ad747d26
Activity of users you follow
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User N. Syrotiuk has updated Revisiting the Van Vleck second moment for characterizing molecular motion in organic solids [dataset] 6 months ago
User N. Syrotiuk has updated Revisiting the Van Vleck second moment for characterizing molecular motion in organic solids [dataset] 6 months ago