Conformational analysis of bridged biphenyls and 2,2'-bipyridines. Empirical force field calculations (MM2-V4)
โ Scribed by Jaime, Carlos; Font, Josep
- Book ID
- 126265540
- Publisher
- American Chemical Society
- Year
- 1990
- Tongue
- English
- Weight
- 908 KB
- Volume
- 55
- Category
- Article
- ISSN
- 0022-3263
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๐ SIMILAR VOLUMES
A molecular mechanics force field was developed for systems bearing the N -C -0 unit on the basis of 6-31G\* and 4-21G %b initio" calculations with full optimization of the geometry and experimental heats of formation. The parameters used, which implicitly included the anomeric effect, provided good
## Abstract Six conformers are proposed for the __trans__,__trans__โ2,4โhexadiene (TTHD) molecule. Utilizing the 6โ31G(d) and 6โ311 + G(d) basis sets at the levels of RHF, MP2 with full electron correlation and DFTโB3LYP, five conformers are found to be transition states, due to the calculated imag