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. Author manuscript; available in PMC: 2016 Jul 15.
Published in final edited form as: J Am Chem Soc. 2015 Jul 6;137(27):8838–8850. doi: 10.1021/jacs.5b04844

Figure 1.

Figure 1

a, (S)-SEGPHOS bound to ruthenium. b, TADDOL-derived phosphate and its slanted orientation relative to the P-Ru-P plane. c, Catalyst system viewed from above. The catalyst’s conformational rigidity is in part due to a SEGPHOS phenyl group which occupies an empty quadrant of the TADDOL-derived scaffold (top-left), preventing phosphate rotation. d, Network of CH-π interactions. All structures are derived from optimized syn-π-allyl species, non-critical atoms omitted for clarity. M06/SDD-6-311G(d,p)-IEFPCM(acetone)//B3LYP/SDD-6-31G(d).