Nonempirical calculations of NMR indirect spin-spin coupling constants. Part 15: Pyrrolylpyridines

被引：19

作者：

Rusakov, Yury Yu. ^{[1
]}

Krivdin, Leonid B. ^{[1
]}

Schmidt, Elena Yu. ^{[1
]}

Mikhaleva, Albina I. ^{[1
]}

Trofimov, Boris A. ^{[1
]}

机构：

[1] Russian Acad Sci, Siberian Div, AE Favorsky Inst Chem, Irkutsk 664033, Russia

来源：

MAGNETIC RESONANCE IN CHEMISTRY | 2006年 / 44卷 / 07期

关键词：

NMR; C-13; spin-spin coupling constant; lone pair effect; SOPPA; conformational analysis; pyrrolylpyridines;

D O I：

10.1002/mrc.1828

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Conformational study of 2-(2-pyrrolyl)pyridine and 2,6-di(2-pyrrolyl)pyridine was performed on the basis of the experimental measurements and high-level ab initio calculations of the one-bond C-13-C-13, C-13-H-1 and N-15-H-1 spin-spin coupling constants showing marked stereochemical behavior upon the internal rotation around the pyrrole-pyridine interheterocyclic bonds. Both compounds were established to adopt predominant s-cis conformations with no noticeable out-of-plane deviations. Copyright (c) 2006 John Wiley & Sons, Ltd.

引用

页码：692 / 697

页数：6

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