13C and 15N NMR spectra of aminobenzimidazoles in solution and in the solid state

被引：22
|
作者：
Garcia, M. Angeles [1 ]
Claramunt, Rosa M. [1 ]
Solcan, Tomas [2 ]
Milata, Viktor [2 ]
Alkorta, Ibon [3 ]
Eguero, Jose [3 ]
机构：
[1] Univ Nacl Educ Distancia, Fac Ciencias, Dept Quim Organ & Bioorgan, E-28040 Madrid, Spain
[2] Slovak Univ Technol Bratislava, Fac Chem & Food Technol, Dept Organ Chem, SK-81237 Bratislava, Slovakia
[3] CSIC, Inst Quim Med, E-28006 Madrid, Spain
来源：
MAGNETIC RESONANCE IN CHEMISTRY | 2009年 / 47卷 / 02期
关键词：
NMR; C-13; N-15; benzimidazoles; tautomerism; CPMAS; DFT; GIAO; NUCLEAR MAGNETIC-RESONANCE; MOLECULAR-ORBITAL METHODS; BENZIMIDAZOLES; DERIVATIVES; PARAMETERS; ALKYLATION; EXCHANGE; DENSITY; SERIES; HETEROCYCLES;
D O I：
10.1002/mrc.2357
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
The C-13 [hexadeutero-dimethylsulfoxide (DMSO-d(6)), hexamethyl-phosphoramide (HMPA)-d(18)and solid-state] and N-15 (solid-state) NMR spectra of six C-aminobenzimidazoles have been recorded. The tautomerism of 4(7)-aminobenzimidazoles and 5(6)-aminobenzimidazoles has been determined and compared with B3LYP/6-311++G(d,p) calculations confirming the clear predominance of the 4-amino tautomer and the slight preference for the 6-amino tautomer. GIAO-calculated absolute shieldings compare well with experimental chemical shifts. Copyright (C) 2008 John Wiley & Sons, Ltd.
引用
收藏
页码：100 / 104
页数：5
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