期刊
CHEMISTRYOPEN
卷 4, 期 3, 页码 308-317出版社
WILEY-V C H VERLAG GMBH
DOI: 10.1002/open.201402123
关键词
activation energy; computational chemistry; microwave irradiation; organic synthesis; polarity
资金
- Direccion General de Ciencia y Tecnologia (DGCT) del Ministerio de Educacion, Ciencia y Tecnologia (Espana) [CTQ2011-22410/BQU, CTQ2011-28124-C02-01]
- Consejeria de Educacion y Ciencia de la Junta de Comunidades de Castilla-la Mancha (JCCM), Espana [PII2I09-0100]
- Spanish Ministerio de Educacion y Ciencias (MEC) for an FPU fellowship
The aim of this work was to determine the parameters that have decisive roles in microwave-assisted reactions and to develop a model, using computational chemistry, to predict a priori the type of reactions that can be improved under microwaves. For this purpose, a computational study was carried out on a variety of reactions, which have been reported to be improved under microwave irradiation. This comprises six types of reactions. The outcomes obtained in this study indicate that the most influential parameters are activation energy, enthalpy, and the polarity of all the species that participate. In addition to this, in most cases, slower reacting systems observe a much greater improvement under microwave irradiation. Furthermore, for these reactions, the presence of a polar component in the reaction (solvent, reagent, susceptor, etc.) is necessary for strong coupling with the electromagnetic radiation. We also quantified that an activation energy of 20-30 kcal mol(-1) and a polarity (mu) between 7-20D of the species involved in the process is required to obtain significant improvements under microwave irradiation.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据