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. 2022 Feb 9;13(8):2391–2404. doi: 10.1039/d1sc06346d

Fig. 10. Top: computed free energy profile (B3LYP-D3/def2-TZVPPD[CPCM]//B3LYP-D3/def2-SVP[CPCM], 298 K) for CO2 insertion into (tBuPBP)Pd(CH3), bottom: optimized transition state structures for CO2 insertion into (RPBP)Pd(CH3), with R = tBu or Me. All energies are in kcal mol−1.

Fig. 10