Empirical force field calculations (MM2-V4) on biphenyl and 2,2′-bipyridine
✍ Scribed by Carlos Jaime; José Font
- Publisher
- Elsevier Science
- Year
- 1989
- Tongue
- English
- Weight
- 472 KB
- Volume
- 195
- Category
- Article
- ISSN
- 0022-2860
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📜 SIMILAR VOLUMES
Allyl cation geometries optimized using an extended version of MMP2, newly parameterized for localized and delocalized classical cations, compare favorably Ž . with those obtained at the MP2 full r6-31G\* level. Hence, the force field should provide good starting structures for ab initio calculation
Force-field calculations are reported for large delocalized cations. The results for the geometries, heats of formation, and -electron densities agree well with Ž . MP2 full r6-31G\* ab initio calculations. Both methods give similar results for the distortion of the carbon skeletons of unsubstituted
## Abstract Two diaryl disulfides, bis(2‐pyrimidyl)disulfide and diphenyldisulfide, have been characterized by molecular mechanics and molecular orbital calculations. When complexed with Cu(I), the pyrimidyl disulfide is known to have a unique 180° CSSC dihedral angle and to be coplanar. Our ana