C-13 NMR chemical shift calculations for some substituted pyridines: A comparative consideration

被引：30

作者：

Thomas, S ^{[1
]}

Bruhl, I ^{[1
]}

Heilmann, D ^{[1
]}

Kleinpeter, E ^{[1
]}

机构：

[1] UNIV POTSDAM,INST ORGAN CHEM & STRUKTURANALYT,D-14469 POTSDAM,GERMANY

来源：

JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES | 1997年 / 37卷 / 04期

关键词：

D O I：

10.1021/ci970440i

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

For three series of mono-, di-, and trisubstituted pyridines, respectively, available incremental methods and calculation programs for estimating the corresponding C-13 NMR chemical shifts were employed and compared with the results obtained. The following methods and programs were used for testing them for their accuracy: simple pyridine increments, a simplified increment calculation on the base of benzene increments (program AROSIM(1,2)), the calculation method of Furst and Pretsch(3-6) (Carbon-13 module for ChemWindows), SPECAL from Specinfo(7) (a database founded calculation program), CSPEC2,(8,9) gNMR,(10) CNMR,(11) and HyperNMR,(1,2) respectively.

引用

页码：726 / 730

页数：5

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