Energy component analysis of rotational barriers
β Scribed by L.C. Allen
- Publisher
- Elsevier Science
- Year
- 1968
- Tongue
- English
- Weight
- 574 KB
- Volume
- 2
- Category
- Article
- ISSN
- 0009-2614
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
We apply natural bond orbital NBO steric analysis introduced in a . previous article to obtain the steric exchange contribution to the internal rotation barriers Ε½ . of butane, ethane, and other related molecules CH NH , CH OH, NH OH . The 3 2 3 2 expected exchange repulsion between the two methyl
## Abstract ChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 200 leading journals. To access a ChemInform Abstract, please click on HTML or PDF.
The Boys-Reeves Cl algorithm has been applied in a CNDO/?. framework to study the bonding in the cyclopropylmethyi cation. 1n:erpretive use is made of the fact that the CI algorithm is identical to a v;llence bond calculation except for the restriction to orthonormal one-electron orbit&. A pseudo-n
The rotatxonal energy btier in carbonyIyiide CH~OCH~ IS studied using RHF CI calculations J&pending on the sizi, of the CS and the basis set (STO-3G and 4-31G), values m the iange 13-17 kcal/molare found. At this level of calcuhtion. the rmd-point of the isomenzatzon process can be mainly described
## Abstract The ADPs (ADPs=atomic anisotropic displacement parameters) from the singleβcrystal Xβray studies of nine related TBA^+^ (TBA^+^=(__tert__βbutyl)ammonium) hemispheraplexes are analyzed, and the results compared to the free energy of binding of this guest by the nine hosts. The lipophilic