Preparation of T and double-decker silsesquioxane-based Janus-type molecules: molecular modeling and DFT insights.

We present a methodology for the synthesis of inorganic-organic Janus-type molecules based on mono-T and difunctionalized double-decker silsesquioxanes (DDSQs) via hydrosilylation reactions, achieving exceptionally high yields and selectivities. The synthesized compounds were extensively characterized using various spectroscopic techniques, and their sizes and spatial arrangements were predicted through molecular modelling and density functional theory (DFT) calculations. Quantum chemical calculations were employed to examine the interactions among four molecules of the synthesized compounds.