Theoretical and X-ray studies on the cyclisation of 1-phenyl-5-(3-aryltriaz-1-en-1-yl)-1H-pyrazole-4-carbonitriles and 2-amino-3-(3-aryltriaz-1-en-1-yl)maleonitriles: A comparison study
The present work investigates attempts to cyclise 1-phenyl-5-(3-aryltriaz-1-en-1-yl)-1H-pyrazole-4-carbonitriles to the desired pyrazolo[3,4-d][1,2,3]triazinimine derivatives. The cyclisations were unfruitful, and a density functional theory study was performed. This revealed the 1-phenyl-5-(3-aryl...
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| Main Authors: | , |
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| Format: | Article |
| Language: | English |
| Published: |
Elsevier
2022-06-01
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| Series: | Kuwait Journal of Science |
| Online Access: | https://journalskuwait.org/kjs/index.php/KJS/article/view/14503 |
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| Summary: | The present work investigates attempts to cyclise 1-phenyl-5-(3-aryltriaz-1-en-1-yl)-1H-pyrazole-4-carbonitriles to the desired pyrazolo[3,4-d][1,2,3]triazinimine derivatives. The cyclisations were unfruitful, and a density functional theory study was performed. This revealed the 1-phenyl-5-(3-aryltriaz-1-en-1-yl)-1H-pyrazole-4-carbonitriles are more stable than the targeted pyrazolo[3,4-d][1,2,3]triazinimine derivatives, indicating that their cyclisation is thermodynamically disfavoured. The effect of isomerisation of the methoxy-phenyl group in the self-assembly of 8c and 8d in the crystalline lattice was investigated.
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| ISSN: | 2307-4108 2307-4116 |