Minimal basis se: SCF calculations have been carried out on 2-furancarboxaldehyde (furfural). The internal-rotation equilibrium in the vapour phase and in various solvents has been investigated with a satisfactory agreement with the experimental results.
Ab initio study of the internal rotation in peroxyformic acid
โ Scribed by Carlo Petrongolo
- Publisher
- Elsevier Science
- Year
- 1977
- Tongue
- English
- Weight
- 587 KB
- Volume
- 26
- Category
- Article
- ISSN
- 0301-0104
No coin nor oath required. For personal study only.
๐ SIMILAR VOLUMES
Computational studies of the minimum energy pathway for internal rotation of a methyl group are often made by constraining one dihedral angle at a sequence of values and optimizing all other parameters. When this is done, the methyl group adopts an asymmetric configuration at intermediate values of
The potential-energy curves of internal rotation were calculated for 1,3-butadiene at the MP2r6-311G UU level, for isoprene and 1,3-pentadiene at the MP2r6-311G U level, and for 2,3-dimethyl-1,3-butadiene and styrene at the MP2r6-31G U level. ลฝ . ลฝ . The geometries of the energy minima stable confo
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