FIGURE

Fig. 3

ID

ZDB-FIG-230925-11

Publication

Dal Forno et al., 2023 - Expanding Transition Metal-Mediated Bioorthogonal Decaging to Include C-C Bond Cleavage Reactions

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Fig. 3

(A) Minimum energy profile (kcal mol^–1) calculated with PCM(H₂O)/ωB97x-D/6-311+G(2d,p) +LanL2DZ(Pd)//PCM(H₂O)/M06-2X/6-31+G(d,p)+LanL2DZ(Pd) for the first turnover of the depropargylation reaction catalyzed by [PdCl₄]^2– in water. (B) PES calculated at the same theory level for the elimination of intermediates A (blue), B (purple), C (red), and D (green). All the scans were started from the lowest energy ground state conformer for each derivative. Only the PES for D displayed a maximum corresponding to the elimination reaction (white square), whereas no maximum was detected for the other intermediates. (C) Geometry of the lowest-energy calculated decaging transition state (TS2) Interatomic distances are given in angstroms. C–C breaking bonds are shown as dotted green lines.

Expression Data

Expression Detail

Antibody Labeling

Phenotype Data

Phenotype Detail

Acknowledgments

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