Ab initio SCRF calculations have been carried out for the prototropic tautomerism of 2-thiopyrimidine (2TP) in gas phase and in solution. In the gas phase the thiol tautomer is the more stable species in keeping with the reported IR spectra in isolated matrices. In polar solvents the thione tautomer
Ab initio study of the tautomerism of 2,5-substituted diazoles
✍ Scribed by Venelin Enchev; Silvia Angelova
- Publisher
- Springer
- Year
- 2010
- Tongue
- English
- Weight
- 252 KB
- Volume
- 21
- Category
- Article
- ISSN
- 1040-0400
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