tautomerism of 5-methyl imidazolidine thio derivatives in the gas phase: a density functional study
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ID: 132741
2008
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Abstract
Relative tautomerisation energies, enthalpies, entropies, Gibbs free energies, and dipole moments for 5-methyl-2,4-dioxo-imidazolidine and its thio analogous have been studied in the gas phase using hybrid density functional at the B3LYP level of theory using 6-31(d) and 6-311+(2df,2p) basis sets with full geometry optimization. A comparative investigation of their energies revealed that the keto form of the compound is the predominant tautomer with a very high tautomeric energy barrier. The findings conclude that the intramolecular prototropic tautomerisation process is thermodynamically unfavored.
| Reference Key |
safi2008e-journaltautomerism
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|---|---|
| Authors | ;Zaki S. Safi;Fakhr M. Abu-Awwad |
| Journal | Journal of pharmaceutical and biomedical analysis |
| Year | 2008 |
| DOI |
10.1155/2008/135890
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| URL | |
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