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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

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📜 SIMILAR VOLUMES


Calculations of the barrier to internal
✍ William E. Palke 📂 Article 📅 1972 🏛 Elsevier Science 🌐 English ⚖ 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

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