Theoretical study of asymmetrically substituted poly(organosilanes)

Summary form only given. Poly(organosilanes) [-SiRR´-] where R and R´ represent various alkyl and aryl groups, are the subject of intense scientific and technological interest because of the interesting properties such as, intense near-UV absorption, highly efficient photoluminiscence, non-linear optical properties, these polymers present. In this contribution, we present the electronic structure of some asymmetrically substituted poly(organositanes). We have focused the study on the effect of the tacticity on the electronic structure of the polymer. We have employed ab initio methods to obtain reliable geometrical parameters. The band structure calculations have been performed using the valence effective Hamiltonian (VEH) technique. The VEH method provides accurate valence electronic structures and, particularly for poly(organosilanes), very good estimates of ionization potentials and bandgaps.