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Ab initio calculations of the rotational barrier in dimethyl diselenide

✍ Scribed by Joseph J. BelBruno

Publisher: John Wiley and Sons
Year: 1996
Tongue: English
Weight: 377 KB
Volume: 7
Category: Article
ISSN: 1042-7163
DOI: 10.1002/(sici)1098-1071(199601)7:1<39::aid-hc7>3.0.co;2-y

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✦ Synopsis

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 geometry optimization at each point along the potential surface. The results are compared with other calculations and with the available experimental results.

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