Fig. 5: Density functional calculation of quinoline C(sp2)–H methylation. | Nature Communications

Fig. 5: Density functional calculation of quinoline C(sp2)–H methylation.

From: Bioinspired transfer methylation enabled by a photoactive reagent

Fig. 5

A Calculated energy profiles for quinoline C(sp2)–H methylation. Quantum chemical methods are employed at the B3LYP-D3(BJ)/SMD(DCM)/Def2TZVP//B3LYP-D3(BJ)/Def2SVP level of theory. TS, transition state. Int, intermediate. HAT, hydrogen atom transfer. PCET, proton-coupled electron transfer. SCS, spin-centre shift. B Mulliken spin densities for key species and transition states. The isovalue was set as 0.009.

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