Solid‐state NMR and computational studies of 4‐methyl‐2‐nitroacetanilide | Zendy

Harris Robin K. | Zendy; Ghi Phuong Y. | Zendy; Hammond Robert B. | Zendy; Ma Cai Yun | Zendy; Roberts Kevin J. | Zendy; Yates Jonathan R. | Zendy; Pickard Chris J. | Zendy

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Solid‐state NMR and computational studies of 4‐methyl‐2‐nitroacetanilide

Author(s) -

Harris Robin K.,

Ghi Phuong Y.,

Hammond Robert B.,

Ma Cai Yun,

Roberts Kevin J.,

Yates Jonathan R.,

Pickard Chris J.

Publication year - 2006

Publication title -

magnetic resonance in chemistry

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.483

H-Index - 72

eISSN - 1097-458X

pISSN - 0749-1581

DOI - 10.1002/mrc.1779

Subject(s) - chemistry , solid state nuclear magnetic resonance , nuclear magnetic resonance spectroscopy , nuclear magnetic resonance crystallography , magic angle spinning , carbon 13 nmr satellite , crystallography , solid state , fluorine 19 nmr , computational chemistry , nuclear magnetic resonance , stereochemistry , physics

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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