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Ab initio study of the internal rotation in peroxyformic acid

โœ Scribed by Carlo Petrongolo


Publisher
Elsevier Science
Year
1977
Tongue
English
Weight
587 KB
Volume
26
Category
Article
ISSN
0301-0104

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AB initio study of the internal rotation
โœ Carlo Petrongolo ๐Ÿ“‚ Article ๐Ÿ“… 1976 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 389 KB

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.

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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

Ab initio study on the internal rotation
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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

Ab initio study of the rotational energy
โœ Y. Jean; F. Volatron ๐Ÿ“‚ Article ๐Ÿ“… 1981 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 640 KB

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