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. 2013 Jun 28;9:1269–1277. doi: 10.3762/bjoc.9.143

Figure 1.

Figure 1

Calculated reaction profile of homolytic substitution between Ph• and Me3Sn–PPh2 at the B2-PLYP-D/TZVVP//PBE-D/TZVP level. Gray lobes indicate major spin densities.