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Initiation of SN2 oxidative addition by interaction of HOMO of 1a (A) and LUMO of PhCH2Br (B) to form TSa (C). The main compositions (%) of the relevant frontier orbitals of species are also shown. The calculations were performed at the B3LYP/6-31G(d)-LANL2DZ level. See Figure S2 for qualitative frontier molecular orbitals for 1a, TSa, and 2a.
