Allyl cation geometries optimized using an extended version of MMP2, newly parameterized for localized and delocalized classical cations, compare favorably Ε½ . with those obtained at the MP2 full r6-31G\* level. Hence, the force field should provide good starting structures for ab initio calculation
ChemInform Abstract: Packing Calculations Based on Empirical Force Fields
β Scribed by R. Hentschke
- Publisher
- John Wiley and Sons
- Year
- 2010
- Weight
- 24 KB
- Volume
- 30
- Category
- Article
- ISSN
- 0931-7597
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π SIMILAR VOLUMES
Force-field calculations are reported for large delocalized cations. The results for the geometries, heats of formation, and -electron densities agree well with Ε½ . MP2 full r6-31G\* ab initio calculations. Both methods give similar results for the distortion of the carbon skeletons of unsubstituted
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