Издательство СО РАН

Издательство СО РАН

Адрес Издательства СО РАН: Россия, 630090, а/я 187
Новосибирск, Морской пр., 2

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Яндекс.Метрика

Поиск по журналу

Журнал структурной химии

2015 год, номер 7

THEORETICAL STUDY OF THE MECHANISM GENERATING AZOMETHINE YLIDE FROM FORMALDEHYDE AND GLYCINE

P. Wu1,2
1Department of Chemistry, Dezhou College, Shandong, P. R. China
Pingwu.dzu@gmail.com
2Key Laboratory of Coordination Chemistry and Functional Materials at Universities of Shandong
Ключевые слова: azomethine ylide, B3LYP/6-311++G(d,p), formaldehyde, glycine
Страницы: 1327-1331
Подраздел: ТЕОРИЯ СТРОЕНИЯ МОЛЕКУЛ И ХИМИЧЕСКОЙ СВЯЗИ

Аннотация

The mechanism to generate azomethine ylide from formaldehyde and glycine is systematically investigated. The density functional theory at the B3LYP/6-311++G(d,p) level is employed for both geometry optimization and single point energy calculation. Our results indicate that two possible pathways can lead to the generation of the carbinolamine intermediate with a favorable step-wise pathway. However, as for the step to form azomethine ylide, a concerted elimination of water and carbon dioxide is preferred. This calculation result is totally different from the widely accepted revised Rizzi mechanism.

DOI: 10.15372/JSC20150705
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