Theoretical and X-ray studies on the cyclization 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
Joint Authors
Source
Issue
Vol. 49, Issue 3 (31 Jul. 2022), pp.1-13, 13 p.
Publisher
Kuwait University Academic Publication Council
Publication Date
2022-07-31
Country of Publication
Kuwait
No. of Pages
13
Main Subjects
Abstract EN
he present work investigates attempts to cyclize 1-phenyl-5-(3-aryltriaz-1-en-1-yl)-1Hpyrazole-4-carbonitriles to the desired pyrazolo[3,4-d] [1,2,3] triazinimine derivatives.
The cyclizations were unfruitful, and a density functional theory study was performed.
This revealed that 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 cyclization is thermodynamically disfavoured; the reactant 8c is more stable than the predicted six-membered ring products 9c by 5 kJ/mol.
The effect of isomerization of the methoxy-phenyl group in the self-assembly of 8c and 8d in the crystalline lattice was investigated.
The intermolecular forces in the solid-state were analyzed for the two structural isomers 8c and 8d using calculated Hirsh Feld surface; the analysis indicates that the intermolecular forces are stronger in 8c than 8d and hence 8c is denser than 8d by 0.071g/mL.
American Psychological Association (APA)
al-Azmi, Amal& Awadi, Firas F.. 2022. Theoretical and X-ray studies on the cyclization 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. Kuwait Journal of Science،Vol. 49, no. 3, pp.1-13.
https://search.emarefa.net/detail/BIM-1502766
Modern Language Association (MLA)
al-Azmi, Amal& Awadi, Firas F.. Theoretical and X-ray studies on the cyclization 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. Kuwait Journal of Science Vol. 49, no. 3 (Jul. 2022), pp.1-13.
https://search.emarefa.net/detail/BIM-1502766
American Medical Association (AMA)
al-Azmi, Amal& Awadi, Firas F.. Theoretical and X-ray studies on the cyclization 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. Kuwait Journal of Science. 2022. Vol. 49, no. 3, pp.1-13.
https://search.emarefa.net/detail/BIM-1502766
Data Type
Journal Articles
Language
English
Notes
Record ID
BIM-1502766