A joint theoretical and experimental investigation on the 13C and 1H NMR chemical shifts of coumarin derivatives

被引：6

作者：

d'Antuono, Philippe ^{[1
]}

Botek, Edith ^{[1
]}

Champagne, Benoit ^{[1
]}

Maton, Laetitia ^{[2
]}

Taziaux, Dorothee ^{[2
]}

Habib-Jiwan, Jean-Louis ^{[2
]}

机构：

[1] Fac Univ Notre Dame Paix, Lab Chim Theor Appl, B-5000 Namur, Belgium

[2] Catholic Univ Louvain, Unite Chim Mat Organ & Inorgan, B-1348 Louvain, Belgium

来源：

THEORETICAL CHEMISTRY ACCOUNTS | 2010年 / 125卷 / 3-6期

关键词：

Chemical shift; Coumarin derivatives; Coupled-perturbed Kohn-Sham; Solvent effects on the chemical shift; Conformation impact and Maxwell-Boltzmann averaging; DENSITY-FUNCTIONAL METHODS; NMR-SPECTRA; DFT METHODS; H-1; FLUOROIONOPHORES; PREDICTION; STEREOISOMERS; CONFIGURATION; POTENTIALS; WATER;

D O I：

10.1007/s00214-009-0625-x

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

H-1 and C-13 NMR chemical shifts of coumarin derivatives have been determined using first principles approaches with and without accounting for the effects of the solvent and compared to experiment in order to assess their reliability. Good linear relationships are obtained between theory and experiment, which allows correcting the calculated values for systematic errors. This is particularly the case when using the PCM scheme to model the solvent effects because the delta values larger than 150 ppm are more difficult to reproduce. The final accuracy of the method amounts to about 1 ppm for C-13 and 0.05 ppm for H-1.

引用

页码：461 / 470

页数：10

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