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Determination of absolute configuration using ab initio calculation of optical rotation

✍ Scribed by P.J. Stephens; F.J. Devlin; J.R. Cheeseman; M.J. Frisch; O. Bortolini; P. Besse

Publisher
John Wiley and Sons
Year
2003
Tongue
English
Weight
103 KB
Volume
15
Category
Article
ISSN
0899-0042

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Ab initio calculations of the rotational
Ab initio calculations of the rotational barrier in dimethyl diselenide
✍ Joseph J. BelBruno πŸ“‚ Article πŸ“… 1996 πŸ› John Wiley and Sons 🌐 English βš– 377 KB πŸ‘ 2 views

The heights of the rotational barn-ers of the diselenide bridge in dimethyl diselenide have been calculated at the Hartree-Fock level with the 3-21G basis set. The minimum in the rotational potential energy function occurs at a torsional angle of 85.64". The bam'ers were determined by complete geome