Ab initio studies on tetramethylurea and tetramethylthiourea
✍ Scribed by Katalin Tóth; Philippe Bopp; Mikael Peräkylä; Tapani A. Pakkanen; Gábor Jancsó
- Book ID
- 114141869
- Publisher
- Elsevier Science
- Year
- 1994
- Tongue
- English
- Weight
- 622 KB
- Volume
- 312
- Category
- Article
- ISSN
- 0166-1280
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📜 SIMILAR VOLUMES
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
The structure of an isolated, infinite polyoxymethylene chain has been investigated with the aid of the ab initio crystal orbital method applying a basis set of double-zeta quality. Restricting the primitive unit cell to a single CH2O group, conformational potential curves as a function of the torsi