𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Tautomerism of 2- and 4-thiouracil. Ab initio theoretical study

✍ Scribed by Les, Andrzej; Adamowicz, Ludwik

Book ID
111900879
Publisher
American Chemical Society
Year
1990
Tongue
English
Weight
731 KB
Volume
112
Category
Article
ISSN
0002-7863

No coin nor oath required. For personal study only.

πŸ“œ SIMILAR VOLUMES

Ab initio molecular orbital study of the
Ab initio molecular orbital study of the tautomerism of 4-hydroxy-2-pyridinone
✍ H. Bernhard Schlegel πŸ“‚ Article πŸ“… 1982 πŸ› John Wiley and Sons 🌐 English βš– 355 KB

## Abstract __Ab initio__ calculations were performed on 2,4‐pyridinediol, 4‐hydroxy‐2‐pyridinone, and 2hydroxy‐4‐pyridinone at the HF/3‐21__G__ level with full geometry optimization. Two conformations of the hydroxyl group were considered for each tautomer. Corrections for polarization functions,

Ab initio SCRF study of the tautomeric e
Ab initio SCRF study of the tautomeric equilibrium of 2-thiopyrimidine
✍ J.Guillermo Contreras; Joel B. Alderete πŸ“‚ Article πŸ“… 1995 πŸ› Elsevier Science 🌐 English βš– 333 KB

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