Understanding the physico-chemical properties of polyhedral oligomeric silsesquioxanes: a variable temperature multidisciplinary study†
Abstract
This work is focused on a multidisciplinary study of a completely condensed octaisobutyl-silsesquioxane (IBUPOSS) as a model of the m] space group. The Raman data indicated a larger mobility of the aliphatic side chains at high temperature, thus inducing a disorder in the IBUPOSS moiety. Multidimensional heteronuclear
m] space group. Simulations on molecular mechanics and dynamics, together with quantum-chemical calculations, confirmed this hypothesis and gave some hints on the conformational mobility and the energetic features of IBUPOSS, a base material with relevant applications in catalysis and