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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

14 June 2023, 19:06:31

Date Modified

15 June 2023, 13:06:29

Audit Status

Audits have not yet been run on this file.

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