Solid-state NMR and computational studies of 4-methyl-2-nitroacetanilide
✍ Scribed by Robin K. Harris; Phuong Y. Ghi; Robert B. Hammond; Cai Yun Ma; Kevin J. Roberts; Jonathan R. Yates; Chris J. Pickard
- Publisher
- John Wiley and Sons
- Year
- 2006
- Tongue
- English
- Weight
- 365 KB
- Volume
- 44
- Category
- Article
- ISSN
- 0749-1581
- DOI
- 10.1002/mrc.1779
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✦ Synopsis
Abstract
Studies on the solid‐state structure of two polymorphs of 4‐methyl‐2‐nitroacetanilide (MNA) were conducted using magic‐angle spinning ^13^C, ^15^N and ^1^H NMR spectroscopy, together with first‐principles computations of NMR shielding (including use of a program that takes explicit account of the translational symmetry inherent in crystalline structures). The effects on ^13^C chemical shifts of side‐chain rotations have been explored. Information derived from these studies was then incorporated within a systematic space‐search methodology for elucidation of trial crystallographic structures from powder XRD. Copyright © 2006 John Wiley & Sons, Ltd.
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