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Gaussian molecular orbital calculations of the barrier to internal rotation in the ethyl cation

✍ Scribed by L. J. Massa; S. Ehrenson; M. Wolfsberg

Publisher
John Wiley and Sons
Year
1970
Tongue
English
Weight
306 KB
Volume
4
Category
Article
ISSN
0020-7608

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✦ Synopsis

Abstract

Extended Gaussian orbital basis set calculations have been carried out on an assumed staggered and eclipsed classical geometrical configuration of C~2~H. The best total energies obtained for these geometries were βˆ’78.170692 a.u. and βˆ’78.170674 a.u. respectively, corresponding to a barrier to internal rotation of 1.8 Γ— 10^βˆ’5^ a.u. or 11 kcal/mole. An analysis of the charge density matrix indicates that charge is distributed in these molecules in a manner consistent with the concept of hyperconjugation.

πŸ“œ SIMILAR VOLUMES

Calculations of the barrier to internal
Calculations of the barrier to internal rotation in ethyl flouride: A comparison with ethane
✍ William E. Palke πŸ“‚ Article πŸ“… 1972 πŸ› Elsevier Science 🌐 English βš– 406 KB

Sasis sets. Minimum basis set calculations predict the barrier in ethyl fluoride to be 0.5 kcd/mole smaller than the ethzne barrier. Extended basjs set cdcufations give barriers of 3.4 and 3.3 kcal/mole for ethyl fluoride and ethane. These results are in better ;igrecment with the espcrimcntal value