Line Plot from Scientific Research

DFT calculated mechanism for the isomerisation of (imido)silanes 2-Si and 4 via silylene 3-Si (calculated at the R2-SCAN-3c method level of theory with solvation modelled with C-PCM, toluene). Inset: alternative reaction pathways accessed via a transition state involving rotation about the SiN bond in 3-Si incur much higher activation barriers, presumably on steric grounds.

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