The dichotomy between cycloaddition transition states calculated by semiempirical and ab initio techniques
β Scribed by Caramella, Pierluigi; Houk, K. N.; Domelsmith, L. N.
- Book ID
- 127046858
- Publisher
- American Chemical Society
- Year
- 1977
- Tongue
- English
- Weight
- 547 KB
- Volume
- 99
- Category
- Article
- ISSN
- 0002-7863
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π SIMILAR VOLUMES
The conformational preferences of 12 molecular substructures in the crystalline state have been determined and compared with those predicted for relevant model compounds by ab initio molecular orbital calculations. Least-squares regression shows that there is a statistically significant correlation
Llcctnc dlpole moment functions and radiahre tr;msiuon rates haw been calculated ior the X '~+state of BF and the Y z~\* swc oi BP irom MC SCF uavefunctlons. Both ale prcdickd to be strong emitters m the infrared. For BF\* the elcctromcally uvxed z~\* state. corrcspondmg to the coniigunuon lo' 2a'3