An empirical approach to the study of phosphine compounds was completed using Molecular Mechanics 2 (MM2), and several computer programs written to descibe and analyze the final geometric orientations of the molecules. The calculations were performed on 64 conformers of 16 different phosphines. Results from these calculations were compared to those previously obtained for MNDO and MINDO/3 calculations, and to experimental data. Cone angles calculated from the MM2 optimized geometries, were compared to Tolman's original work, and to values obtained from semiempirical calculations, and to experimental results. In general, it was found that weighted average cone angles best represent the size of phosphine ligands. / Department of Chemistry
| Identifer | oai:union.ndltd.org:BSU/oai:cardinalscholar.bsu.edu:handle/183641 |
| Date | January 1988 |
| Creators | Durst, Gregory L. |
| Contributors | Ball State University. Dept. of Chemistry., Bock, Paul L. |
| Source Sets | Ball State University |
| Detected Language | English |
| Format | 78 leaves : ill. ; 28 cm. |
| Source | Virtual Press |
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