Synthesis, structure, and thermochemistry of adduct formation between N-heterocyclic carbenes and isocyanates or mesitylnitrile oxide

被引：0
|
作者：
Manuel Temprado
Subhojit Majumdar
Xiaochen Cai
Burjor Captain
Carl D. Hoff
机构：
[1] Universidad de Alcalá,Department of Physical Chemistry
[2] University of Miami,Department of Chemistry
来源：
Structural Chemistry | 2013年 / 24卷
关键词：
Carbenes; NHC; Zwitterions; Betaines; Thermochemistry;
D O I：
暂无
中图分类号：
学科分类号：
摘要：
Reaction of N-heterocyclic carbenes (NHCs) with isocyanates yields stable zwitterionic imidates/amidates in toluene solution. These compounds were fully characterized and the crystal structures of several species were determined by X-ray crystallography. The thermochemistry of binding of these and related species was studied by solution calorimetry. Comparison is made of the enthalpies of binding of NHC to isocyanates (RNCO) and isomeric nitrile oxides (RCNO) as well as CO2. DFT calculations were performed to additionally assess the nature of bonding in these compounds.
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页码：2059 / 2068
页数：9
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