Theoretical and experimental investigations on mono-substituted and multi-substituted functional polyhedral oligomeric silsesquioxanes

Abstract

The structure and electronic properties of polyhedral oligomeric silsesquioxane (POSS) cages functionalized with mono-substituted and multi-substituted vinyl and mercaptopropyl have been studied using density functional theory calculations. Electron density distributions and frontier molecular orbitals (FMOs) have been constructed at the B3LYP/6-31+G(d) level to understand the electronic properties. ¹H, ¹³C, and ²⁹Si NMR spectra by using the gauge including atomic orbital (GIAO) method of the studied compounds were compared with experimental data obtained.