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
✦ LIBER ✦
Extended hückel theory calculations of the barrier to internal rotation in substituted ethanes
✍ Scribed by K.G.R. Pachler; J.P. Tollenaere
- Publisher
- Elsevier Science
- Year
- 1971
- Tongue
- English
- Weight
- 995 KB
- Volume
- 8
- Category
- Article
- ISSN
- 0022-2860
No coin nor oath required. For personal study only.
📜 SIMILAR VOLUMES
Calculations of the barrier to internal
✍
William E. Palke
📂
Article
📅
1972
🏛
Elsevier Science
🌐
English
⚖ 406 KB
Application of the extended hückel theor
✍
Krystyna Mazur; Henryk Ratajczak
📂
Article
📅
1972
🏛
Elsevier Science
🌐
English
⚖ 312 KB
Hartree—Fock calculation of the barrier
✍
T.H. Dunning Jr.; N.W. Winter
📂
Article
📅
1971
🏛
Elsevier Science
🌐
English
⚖ 266 KB
A molecular orbital study of the barrier
✍
A. Skancke
📂
Article
📅
1976
🏛
Elsevier Science
🌐
English
⚖ 465 KB
An extended Hückel molecular orbital app
✍
Frank Jordan
📂
Article
📅
1973
🏛
Wiley (John Wiley & Sons)
🌐
English
⚖ 670 KB
## Abstract The total energy and the electronic properties of some __syn__ purine nucleosides have been determined as a function of the rotation angle around the C–N glycosidic linkage. Invariably, the crystallographic coordinates provide a state lying at or very near the minimum on the potential e
A nuclear magnetic resonance determinati
✍
Ted Schaefer; Leonard Kruczynski; Walter Niemczura
📂
Article
📅
1976
🏛
Elsevier Science
🌐
English
⚖ 205 KB