MSM 99
MSM 99
Technical Proceedings of the 1999 International Conference on Modeling and Simulation of Microsystems

Computational Materials Chapter 3

Template Recognition of Organosiloxane Stereoregular Macrocycles. Computational and Experimental Modeling of Sol-Gel Systems Formation

Authors: T.V. Timofeeva, R.D. Clark, O.I. Shchegolikhina and N.L. Allinger

Affilation: New Mexico Highlands University, United States

Pages: 54 - 56

Keywords: cage-like organometallasiloxanes, modeling, molecular mechanics

Recently a series of cage-like organometalla-siloxanes (OMS) were synthesized, isolated, and chara terized by single crystal X-ray analysis. Synthesis of these compounds resemble processes which occur during sol gel structure formation. The main attractive feature of these reactions is that in contrast to irregular silica structures it is possible to isolate and characterize OMS which might be trested like models representing fragments of doped silica structures. This approach is base on the description of metal atoms with siloxanolate ligands. Preference of the ligands size and their coordination types with different metals are discussed on the basis of topological and energetic considerations.

ISBN: 0-9666135-4-6
Pages: 697