Fig. 3: Conformational analysis of compound 1. | Nature Communications

Fig. 3: Conformational analysis of compound 1.

From: Chiral, air stable, and reliable Pd(0) precatalysts applicable to asymmetric allylic alkylation chemistry

Fig. 3

A 31P NMR spectra of complex 1 in d2-DCM and d8-THF, revealing two conformers (1-exo and 1-endo). B Calculated structures of 1-endo and 1-exo (gas phase geometry shown). C Relative electronic energies of 1-exo and 1-endo in the gas phase, DCM, and THF (implicit solvation models; one explicit THF molecule included in THF-solvation calculations).

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