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Electrostatic contribution to the internal rotational barrier in ethane

✍ Scribed by Reino W. Hakala; Alfred E. Fields

Publisher
John Wiley and Sons
Year
2009
Tongue
English
Weight
98 KB
Volume
1
Category
Article
ISSN
0020-7608

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πŸ“œ SIMILAR VOLUMES

A study of the ethane internal rotation
A study of the ethane internal rotation barrier
✍ Philip A. Christiansen; William E. Palke πŸ“‚ Article πŸ“… 1975 πŸ› Elsevier Science 🌐 English βš– 565 KB

In an effort to deduce the source of the.cttine internalrotation barrier, we have investigated the contributions of exchange energy and orthogonzlity: ti4io effects that are required by the Pauli principle. Fully ~tisymm~~~e~, ~partially antisymmctrizcd and non-anti;:?nmetrized optimized orbital pro

Distortional effects on the ethane inter
Distortional effects on the ethane internal rotation barrier and rotation barriers in borazane and methylsilane
✍ A. Veillard πŸ“‚ Article πŸ“… 1969 πŸ› Elsevier Science 🌐 English βš– 326 KB

Receised 7 February -969 Distortional effects on the barrier to L?p?nal rotation of ethane x-e investigated through ab tnttto calculations. yielding a theoretical barrier of 3.071 kcal/mole (experimental 2.928 kcal/mole). The com-Lwted barrier is 3.064 kcal/moIe ior borazane and 1.44 kcal/mole for m

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