Ab Initio and Molecular Mechanics Calculations of Various Substituted Ureas - Rotational Barriers and a New Parametrization for Ureas.
| Autor: | Strassner, Thomas |
|---|---|
| Zdroj: | Journal of Molecular Modeling; Sep1996, Vol. 2 Issue 9, p217-226, 10p |
| Abstrakt: | High-level ab initio calculations have been performed on urea, methylurea, tetramethylurea and three isomers of dimethylurea to obtain accurate rotational barriers. Results of MP2(fc)/6-31 G(d) calculations are compared to those with lower basis sets and semiempirical calculations. The MM2(87) force field has been parameterized. [ABSTRACT FROM AUTHOR] |
| Databáze: | Complementary Index |
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