Solid-state NMR and computational studies of 4-methyl-2-nitroacetanilide.
Solid-state NMR and computational studies of 4-methyl-2-nitroacetanilide.
复制标题
4-甲基-2-硝基乙酰苯胺的固态核磁共振和计算研究。
DOI：
10.1002/mrc.1779
复制
发表时间：
2006
期刊：
影响因子：
--
通讯作者：
Harris RK
中科院分区：
文献类型：
--
作者：
Harris RK
Studies on the solid‐state structure of two polymorphs of 4‐methyl‐2‐nitroacetanilide (MNA) were conducted using magic‐angle spinning13C,15N and1H 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 on13C 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.
