Theoretical study of the effect of the solvent on the electronic properties of pyrimidopyrimidine derivatives

[Display omitted] •- Quantum calculations were carried out on pyrimidopyrimidine tautomeric heterocyclic derivatives.•- The effect of the solvent on the process of tautomerism is analyzed.•- The predominance of thedi-ketone form in gas phase and solution is observed. Quantum calculations were carrie...

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Bibliographic Details
Published in:Computational and theoretical chemistry 2023-09, Vol.1227, p.114219, Article 114219
Main Authors: Chieb, Tayeb, Ladjarafi, Abdelkader, Teyar, Billel, Halet, Jean-François
Format: Article
Language:English
Subjects:
Chemical Sciences
Heterocycles
Pyrimidopyrimidine
Quantum calculations
Solvent effect
Tautomeric forms
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Summary:[Display omitted] •- Quantum calculations were carried out on pyrimidopyrimidine tautomeric heterocyclic derivatives.•- The effect of the solvent on the process of tautomerism is analyzed.•- The predominance of thedi-ketone form in gas phase and solution is observed. Quantum calculations were carried out on some pyrimidopyrimidine tautomeric heterocyclic derivatives both in gas phase and in solution in order to study the influence of the migration of hydrogen on their electronic and structural properties as well to highlight the effect of the solvent on the process of tautomerism. Results indicate that the electronic properties of the studied heterocycles are influenced by the nature of the solvent used. All tautomeric forms are more stable in H2O and DMSO than in CHCl3 and in the gas phase. The predominance of the di-ketone form in gas phase and solution is observed.
ISSN:2210-271X
2210-2728
DOI:10.1016/j.comptc.2023.114219