Conformations and strain energies of cyclic bisallenes based on ab initio molecular orbital calculations
β Scribed by Toshio Shimizu; Nobumasa Kamigata; Shigeru Ikuta
- Book ID
- 114142021
- Publisher
- Elsevier Science
- Year
- 1996
- Tongue
- English
- Weight
- 658 KB
- Volume
- 369
- Category
- Article
- ISSN
- 0166-1280
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π SIMILAR VOLUMES
## Abstract Ab initio calculations on the conformations of several electronβrich and electronβpoor alkenes 2, 8β15 were performed up to the MP2/6β31G^\*^/RHF/6β31G^\*^ level. It was proven that allylic 1,3βstrain can be traced back to steric interactions between the allylic center and the (Z) subst
From the Ph. D. thesis of M . N . [l]. We call diepoxides 'open-chain' diepoxides, if they are not part of a larger ring system.
A common approximation used in ab initio molecular orbital calculations assumes that the changes in energy due to use of a larger basis set (as in the inclusion of polarization orbitals) and to allowance for electron correlation are additives. Thus, small basis sets may be used for correlated ab ini