3D Models in Computer-Assisted Chemistry

Abstract

Novel and efficient algorithms have been developed in order to display on a raster scan device some basic 3D models used in computer-assisted chemistry. They allow, among other things, the construction and manipulation of the geometrical structure, or shape, of chemical species containing several hundreds of atoms, both as simple skeleted and sophisticated 3D space filling models with Gouraud shading and hiddensurface treatment. In addition, the technique of image storing is used in order to simultaneously display the molecular model and both 2D (colorfilled contour levels) and 3D (solid model) representations of chemical properties of the compound. The images thus generated allow an immediate perception of the major features of the species under study, which provides the chemist with an invaluable tool in computer-assisted chemistry. Some simple examples, which illustrate the potential of these 3D models for discussing chemical reactivity, are presented. Finally, the algorithms and procedures used for constructing the 3D images are briefly described and discussed. *Correspondence address: Dr J. Weber, Laboratory of Computational Chemistry, University of Geneva, 30 quai Ernest Ansermet, 1211 Geneva 4, Switzerland