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Simple alkyldisilanes: MM2 and ab initio studies of their structures and barriers to rotation

✍ Scribed by Salvatore Profeta Jr.; Rayomand J. Unwalla; Frank K. Cartledge

Publisher: John Wiley and Sons
Year: 1989
Tongue: English
Weight: 398 KB
Volume: 10
Category: Article
ISSN: 0192-8651
DOI: 10.1002/jcc.540100110

No coin nor oath required. For personal study only.

✦ Synopsis

For a series of simple alkyldisilanes, 3-21G(*) full gradient geometry optimizations have been performed to yield both structural and conformational energy data which was suitable for calibrating the MM2 force field for disilanes. We have examined several model structures which yielded sufficient information about the rotational potential around the Si -Si bond to enable us to revise and augment those reported by Frierson. These parameters were questioned by us in the course of MM2 studies of 1,2-disilacyclobutanes. We report new Si -Si torsion parameters as well as pertinent structural data from 3-21G(*) geometry optimizations and relative conformational energies derived from Maller-Plesset (MP2iMP3) calculations at the 6-31(*)//3-21G(*) level. The new parameters were applied to the 1,2-dimethyl-1,2-disilacyclohexane system and those results are also reported.

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