Electronic structure of poly(p-(disilanylene) phenylene)

摘要

We present the geometrical and electronic structures of several isomers of poly (p-(disilanylene) phenylene). The structural analysis, performed at the 3-21G~* level, shows that the isomers with the phenylene group perpendicular to the silicon backbone are the more stable conformations, displaying almost the same energy. The electronic properties, as obtained from the valence-effective Hamiltonian (VEH) band structure calculations, strongly depend on the disposition of the phenylene group into the polymeric backbone. The VEH predicts a wide and asymmetric absorption band in excellent agreement with UV experimental data.