Free-energy simulations are presented calculating the difference between the hydration free energies of tetramethylurea and tetramethylthiourea. The results are combined with estimates of the free energies of evaporation (sublimation) to explain the difference in the solubilities of the two compound
✦ LIBER ✦
Ab initio studies on the interactions of water with tetramethylurea and tetramethylthiourea
✍ Scribed by Katalin Tóth; Philippe Bopp; Gábor Jancsó
- Publisher
- Elsevier Science
- Year
- 1996
- Tongue
- English
- Weight
- 508 KB
- Volume
- 381
- Category
- Article
- ISSN
- 0022-2860
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