Theoretical investigation of the relationship between proton NMR chemical shift and hydrogen bond strength

被引：90

作者：

Kumar, GA ^{[1
]}

McAllister, MA ^{[1
]}

机构：

[1] Univ N Texas, Dept Chem, Denton, TX 76203 USA

来源：

JOURNAL OF ORGANIC CHEMISTRY | 1998年 / 63卷 / 20期

关键词：

D O I：

10.1021/jo980759h

中图分类号：

O62 [有机化学];

学科分类号：

070303 ; 081704 ;

摘要：

Hartree-Fock, Moller-Plesset, and DFT (BLYP, B3LYP) calculations have been carried out using the 6-31+G(d,p) basis set to study the relationship between calculated H-1 NMR chemical shifts and calculated hydrogen bond strengths in several model low-barrier hydrogen band complexes. For both the formic acid-substituted formate anion and enol-substituted enolate anion model systems, we find an excellent linear correlation between calculated hydrogen bond strength and predicted H-1 NMR chemical shift, with an average slope of 1.5 kcal/mol per ppm chemical shift.

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页码：6968 / 6972

页数：5

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