Ekaterina P. Kozhanova, Yakov D. Samuilov, Alexander Y. Samuilov
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引用次数: 0
Abstract
The B3LYP and wB97XD density functional methods were used to study the mechanisms and thermodynamic parameters of the activation and reactions of non-catalytic and catalyzed by phenol and p-toluenesulfonic acid reactions of urea with methylamine. The interaction proceeds stepwise with the intermediate formation of N-methylurea. The non-catalytic interaction has a large activation barrier. In the case of participation of methylamine dimer, the activation barrier decreases, but, nevertheless, remains high. During catalysis by phenol and p-toluenesulfonic acid, compounds exhibiting biphilic properties, the activation barrier decreases. The greatest decrease in the activation barrier is observed during catalysis with p-toluenesulfonic acid.
期刊介绍：
Accounts of Chemical Research presents short, concise and critical articles offering easy-to-read overviews of basic research and applications in all areas of chemistry and biochemistry. These short reviews focus on research from the author’s own laboratory and are designed to teach the reader about a research project. In addition, Accounts of Chemical Research publishes commentaries that give an informed opinion on a current research problem. Special Issues online are devoted to a single topic of unusual activity and significance.
Accounts of Chemical Research replaces the traditional article abstract with an article "Conspectus." These entries synopsize the research affording the reader a closer look at the content and significance of an article. Through this provision of a more detailed description of the article contents, the Conspectus enhances the article's discoverability by search engines and the exposure for the research.
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