Preparation of T₈ and double-decker silsesquioxane-based Janus-type molecules: molecular modeling and DFT insights.

ABSTRACT: We present a methodology for the synthesis of inorganic-organic Janus-type molecules based on mono-T₈ 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. These computational results allowed us to determine the propensity for molecular aggregation, identify the functional groups involved in these interactions, and understand the changes in i

SUBMITTER: Duszczak-Kaczmarek J 

PROVIDER: S-EPMC11316061 | biostudies-literature | 2024 Aug

REPOSITORIES: biostudies-literature