GIAO DFT 13C/15N chemical shifts in regioisomeric structure determination of fused pyrazoles

被引：22

作者：

Chimichi, Stefano ^{[1
]}

Boccalini, Marco ^{[1
]}

Matteucci, Alessandra ^{[1
]}

Kharlamov, Sergey V. ^{[2
]}

Latypov, Shamil K. ^{[2
]}

Sinyashin, Oleg G. ^{[2
]}

机构：

[1] Univ Florence, Dept Chem, I-50019 Florence, Italy

[2] Russian Acad Sci, NMR, Dept Organ & Phys Chem, Kazan, Russia

来源：

MAGNETIC RESONANCE IN CHEMISTRY | 2010年 / 48卷 / 08期

基金：

俄罗斯基础研究基金会;

关键词：

NMR; N-15; C-13; DFT-GIAO calculations; structure elucidation; regioisomeric nitrogen heterocycles; pyrazoloquino-linones; DENSITY-FUNCTIONAL METHODS; REGIOSELECTIVE SYNTHESIS; NMR-SPECTRA; C-13; H-1; N-15; DERIVATIVES; MOLECULES;

D O I：

10.1002/mrc.2633

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The combined use of two-dimensional NMR correlation experiments and gauge including atomic orbital density functional theory in C-13 NMR chemical shift (CS) calculations allowed reliable and simple structural determination of regioisomeric heterocyclic systems that originate from the reactions of acylquinolinones with substituted hydrazines. Moreover, the results of differential analysis between the calculated N-15 NMR CSs for hypothetical structures and the experimental data of the title azaheterocyclic systems were even more advantageous with respect to C-13 because there was no need for correlational analysis: structures of the regioisomeric compounds could be determined just by direct comparison. Copyright (C) 2010 John Wiley & Sons, Ltd.

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收藏

页码：607 / 613

页数：7

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