Theoretical Study on the Reaction Mechanism of 2-Methoxybenzaldehyde,4-Bromo-indanone,Malononitrile and Ammonium Acetate One-pot to Form 6-(2-Methoxyphenyl)-2-amino-6-bromo-5H-indeno[1,2-b]pyridine-3-carbonitrile

被引：0

作者：

张福兰 ^{[1
]}

黄辉胜 ^{[2
]}

机构：

[1] College of Chemistry and Chemical Engineering, Yangtze Normal University

[2] Chongqing Key Laboratory of Inorganic Special Functional Materials

来源：

结构化学 | 2017年 / 36卷 / 10期

关键词：

2-methoxybenzaldehyde; 4-bromo-indanone; 6-(2-methoxyphenyl)-2-amino-6-bromo-5H-indeno[1,2-b]pyridine-3-carbonitrile; density functional; reaction mechanism;

D O I：

暂无

中图分类号：

O626 [杂环化合物];

学科分类号：

070303 ; 081704 ;

摘要：

The reaction mechanism of 2-methoxybenzaldehyde, 4-bromo-indanone, malononitrile and ammonium acetate one-pot to form 6-(2-methoxyphenyl)-2-amino-6-bromo-5 Hindeno[1,2-b]pyridine-3-carbonitrile was studied by density functional theory. The geometries of the reactants, transition states, intermediates and products were optimized at the PW91/DNP level. Vibration analysis was carried out to confirm the transition state structure. Reaction pathways were investigated in this study. The result indicates that the reaction Re→ TSB1→IMB1→ TSB2→ IMB2→TSB3→IMB3→TSB4→IMB4→TSB5→IMB5→TSB6→IMB6→TSB7→IMB7→ TSB8→IMB8→TSB9→IMB9→P2 is the main pathway, the activation energy of which is the lowest. The dominant product predicted theoretically is in agreement with the experiment results.

引用

页码：1685 / 1696

页数：12

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