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COMMUNICATION
Journal Name
DOI: 10.1039/D0CC05830K
Figure 3. DFT calculations of reaction of phenyllithium (1a) and S-phenylphenothiazinium ion (2a) at the B3LYP/6-311G+(d,p) level. (a) Relative free energy
profiles. (b) Selected calculated bond lengths (Å) or interatomic distances (Å) of sulfuranes and transition states for biphenyl formation. (c) A plausible reason
for the structural difference in sulfurane IM A.
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