Refinement of hydrogen atomic position in a hydrogen bond using a combination of solid-state NMR and computation

被引：55

作者：

Harris, RK

Ghi, PY

Hammond, RB

Ma, CY

Roberts, KJ

机构：

[1] Univ Durham, Dept Chem, Durham DH1 3LE, England

[2] Univ Leeds, Dept Chem Engn, Inst Particle Sci & Engn, Leeds LS2 9JT, W Yorkshire, England

来源：

CHEMICAL COMMUNICATIONS | 2003年 / 22期

关键词：

D O I：

10.1039/b309302f

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

DFT computations of the proton chemical shift for the intermolecular hydrogen bond in the white form of methylnitroacetanilide, together with the experimental value obtained by high-speed magic-angle spinning NMR, enable the N-H distance to be determined as 1.03 +/- 0.02 Angstrom.

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收藏

页码：2834 / 2835

页数：2

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