| Abstract Scope |
Chemical reactions during thermal processing of hybrid organic-inorganic polymers transform the precursor into a ceramic. Here we present details – atom trajectories, principal mechanisms, and their outcomes – of fundamental reactions in pyrolysis of silicon-based polymers obtained from quantum-chemical (ab-initio) Molecular Dynamic Simulations. We observe intra-chain and inter-chain coupling, cross-linking, and elimination reactions. Furthermore, we observe Kumada-type reactions that incorporate carbon into the polymer backbone. |