Jan C. A. Boeyens

Professor of Theoretical Chemistry, MSc (UOVS), DSc (Pret), FRSSAF, MSAChemI

Chemistry is the central molecular science, and its theory embraces an understanding of molecular structure and conformation, the nature of chemical bonding and chemical reactivity. Computer modelling of these phenomena has become an important tool in many research and industrial laboratories in recent years, and my research has focused on exploring the relationships between quantum mechanics and the concept of molecular structure and chemical bonding. This has, amongst other phenomena, led to a better understanding of the fundamental basis of molecular modelling. The theoretical work is mainly supported by single-crystal x-ray analysis.

Current research projects include:

  • fundamental studies of bonding electron density (eg. in diamond and selected molecular crystals);
  • theoretical investigations of electron spin and the influence of the environment;
  • molecular "shape and structure" as a function of environment;
  • conformational analysis of cyclic compounds;
  • molecular mechanics of high order bonding (eg. triple and quadruple metal-metal bonds) and
  • computer modelling of stereospecific chemical reactions.

  • Representative Publications

  • Group Theory of Ring Pucker. J.C.A. Boeyens and D.G. Evans, Acta Cryst. B45, 577 (1989).

  • The geometry of quantum events. J.C.A. Boeyens, Special. Sci. Tech. 15, 192-210 (1992).

  • Rotamers and isomers in the Fulgicide Series. Part 3: Structure of the Bis(4-methoxy-3-methylbenzylidine)mecinic Anhydrides. J.C.A. Boeyens, C.C. Allen and G.W. Perold, J. Chem. Soc., Perkin Trans. 2, 1161-1165 (1993).

  • A new method for approximate solution of one-dimensional Schroedinger equations. S.D. Travlos and J.C.A. Boeyens, Theor. Chim. Acta 87, 453-464 (1994).

  • Ionization Radii of Compressed Atoms. J.C.A. Boeyens, J. Chem. Soc. Faraday Trans. 90, 3377-3381 (1994).

  • My Favourite topology. A Three dimensional Moebius strip.
    I can be contacted at jan@hobbes.gh.wits.ac.za