Tautomerism, structure in solution and in the solid state of 1:9,5:10-anthradipyrazole

Ibon Alkorta; José Elguero

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Tautomerism, structure in solution and in the solid state of 1:9,5:10-anthradipyrazole

机译：互变异构，在溶液中和固态为1：9,5：10-蒽吡唑的结构

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By means of DFT calculations [B3LYP/6- 311++G(d,p), GIAO], the properties of the three tautomers of 1:9,5:10-anthradipyrazole were analyzed and compared with Maspero's crystal structures and NMR results. The agreement is fairly good and in agreement with indazole tautomers. Besides, the aromaticity of these interesting five-membered ring systems was explored.

机译：通过DFT计算[B3LYP / 6- 311 ++ G（d，p），GIAO]，分析了1：9,5：10-蒽吡唑的三种互变异构体的性质，并将其与Maspero的晶体结构和NMR结果进行了比较。该协议相当好，并且与吲唑互变异构体一致。此外，还研究了这些有趣的五元环系统的芳香性。

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《Structural Chemistry》 |2014年第2期|共8页
作者
Ibon Alkorta; José Elguero;
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正文语种 eng
中图分类结构化学;
关键词
Anthradipyrazole; Indazole; M?hlau; Tautomerism; Aromaticity; GIAO calculations;

机译：蒽吡唑;吲唑;Mlauh;互变异构;芳香度;GIAO计算;

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机译：互变异构，在溶液中和固态为1：9,5：10-蒽吡唑的结构
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8. The Short Range Structure of Ti and Zr B.C.C. Solid Solutions Containing the Omega Phase. II. Solution of the Structure Determination [R] . Borie, B., Sass, S. L., Andreassen, A. 1973

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Tautomerism, structure in solution and in the solid state of 1:9,5:10-anthradipyrazole

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