Structure of poly(di-n-hexylsilane) in nanoporous materials

Graphical abstract: On the basis of theoretical calculations using TD/CEP-31G method we found and interpreted the complexation mechanism of poly(di-n-hexylsilane) incorporated in nanoporous materials. - Abstract: In this work the effects of solvent polarity and conformation changing on the electronic characteristics of poly(di-n-hexylsilane) incorporated in the nanoporous materials are calculated. The dependence of energy levels of electronic-excited states of investigated compounds is analyzed as a function of the Si-Si-Si-Si twist angle and length of Si-Si and Si-C bonds. The possibility of complex formation between silicon atom of polymer and oxygen ions of nanoporous materials is shown.