A theoretical and experimental study of the NMR spectra of 4,5,6,7-tetrafluorobenzazoles with special stress on PCM calculations of chemical shifts

被引：17

作者：

Alkorta, Ibon ^{[1
]}

Elguero, Jose ^{[1
]}

Perez-Torralba, Marta ^{[2
]}

Lopez, Concepcion ^{[2
]}

Claramunt, Rosa M. ^{[2
]}

机构：

[1] CSIC, Inst Quim Med, E-28006 Madrid, Spain

[2] UNED, Fac Ciencias, Dept Quim Organ & Bioorgan, E-28040 Madrid, Spain

来源：

MAGNETIC RESONANCE IN CHEMISTRY | 2015年 / 53卷 / 05期

关键词：

benzimidazoles; benzimidazolinones; indazoles; fluorinated compounds; MAS; CPMAS; GIAO-DFT; PCM; MOLECULAR-ORBITAL METHODS; SOLID-STATE; F-19; NMR; CROSS-POLARIZATION; ORGANIC-COMPOUNDS; PROTON-TRANSFER; HETEROCYCLES; C-13; FLUORINATION; TAUTOMERISM;

D O I：

10.1002/mrc.4203

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The chemical shifts and several F-19-F-19, C-13-F-19 and H-1-F-19 spin-spin coupling constants (SSCSs) of eight 4,5,6,7-tetraflurobenzazoles (three benzimidazoles, three benzimidazolinones and two indazoles) have been determined. The chemical shifts were discussed using gauge including atomic orbital-density functional theory calculations taking into account solvent effects (polarizable continuum model) and, for the solid state, hydrogen bonds (clusters up to three molecules). Copyright (c) 2015 John Wiley & Sons, Ltd.

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页码：353 / 362

页数：10

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