GIAO DFT 13C/15N 化学位移在稠合吡唑区域异构体结构测定中的应用。

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

机构信息

Department of Chemistry, University of Firenze, Firenze, Italy.

出版信息

Magn Reson Chem. 2010 Aug;48(8):607-13. doi: 10.1002/mrc.2633.

PMID:20589725

Abstract

The combined use of two-dimensional NMR correlation experiments and gauge including atomic orbital density functional theory in (13)C 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 (15)N NMR CSs for hypothetical structures and the experimental data of the title azaheterocyclic systems were even more advantageous with respect to (13)C because there was no need for correlational analysis: structures of the regioisomeric compounds could be determined just by direct comparison.

摘要

二维 NMR 相关实验和（包括原子轨道的）赝势密度泛函理论在（13）C NMR 化学位移（CS）计算中的联合使用，使得通过酰基喹啉酮与取代肼的反应生成的区域异构杂环体系的可靠和简单的结构确定成为可能。此外，对假设结构的计算（15）N NMR CSs 与标题杂氮环系的实验数据之间的差异分析的结果，与（13）C 相比甚至更有利，因为不需要相关分析：只需直接比较，就可以确定区域异构体化合物的结构。