An ab initio study of the geometry and rotational barrier of 4-phenylimidazole
β Scribed by Peter V. Maye; Carol A. Venanzi
- Publisher
- Springer
- Year
- 1990
- Tongue
- English
- Weight
- 415 KB
- Volume
- 1
- Category
- Article
- ISSN
- 1040-0400
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π SIMILAR VOLUMES
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
Ab initio molecular orbital calculations are performed on the guanidmium ion using the STO-3G and 4-3 1G basis sets. Values for the single. double, and tripte rigid barriers of rotation, aiong with values for the geometry optimized single barrier of rotation are obtained. In addition, molecular orbi
The nature of the rotational barrier in substituted phosphoranes has been investigated by ab initio calculations of P&NH2 using gaussian expansions of Slater orbitals. The conformation with the amino group's lone pair lying in the equatorial plane of the phosphorsne system was favored by 2 1.0 kcall