Inverse kinetic isotope effect in singlet-to-triplet intersystem crossing contributes to greater robustness of deuterated organocatalyst
Sei Murayama,
Takayoshi Ishimoto,
Hiroshi Naka
Abstract:Precisely defined deuterium labeling of simplified Maruoka Catalyst® markedly increases its robustness under basic conditions, but the reason for this has remained unclear. Based on MC_DFT calculations, we find that an inverse kinetic isotope effect in singlet-to-triplet intersystem crossing contributes to the greater robustness of the deuterated catalyst.
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