Orbital MOMENTUM DENSITIES of chemically similar Molecules using hrems and dft

M. J. Brunger,^a K. L. Nixon,^a L. Campbell,^a F. Wang,^b B.Appelbe,^b M. Hamilton^c and D. A. Winkler^d

^aSchool of Chemistry, Physics and Earth Sciences, Flinders University, GPO Box 2100, Adelaide, SA 5001, Australia; ^bVictorian Partnership for Advanced Computing, PO Box 201, Carlton South, Vic 3053, Australia; ^cSchool of Computer Science and Information Technology, RMIT, Melbourne, Vic 3000, Australia; ^dDivision of Molecular Sciences, CSIRO, Private Bag 10, Clayton South MDC, Vic 3169, Australia (Michael.Brunger@flinders.edu.au)

We report on results from our High-Resolution Electron Momentum Spectroscopy (HREMS) studies[1] and Density Functional Theory (DFT) calculations[2] into the complete valence electronic structures of the chemically similar molecules norbornadiene (C₇H₈), norbornene (C₇H₁₀) and norbornane (C₇H₁₂). Representative examples of our measured and calculated orbital momentum densities for each of these molecules are presented and systematically discussed. In addition some of their important physico-chemical properties (particularly their respective structures), as derived from our studies, are also presented. These latter results are compared against corresponding values from independent measurements and calculations.

References

1 Brunger, M. J. and Adcock, W. (2002) J. Chem. Soc., Perkins Trans. 2, 1-22.

2 Wang, F., Brunger, M. J., Winkler, D. A., Hamilton, M. and Appelbe, B. (2003) J. Comput. Chem., submitted.