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. Author manuscript; available in PMC: 2013 Dec 24.
Published in final edited form as: Inorg Chem. 2012 Jul 25;51(15):10.1021/ic300590t. doi: 10.1021/ic300590t

Fig. 3.

Fig. 3

Truncated molecular orbital diagram of (smif)Ti(dpma) (4; the dpma is in the xz plane, the smif is in the yz plane) illustrating orbitals near the HOMO/LUMO gap. The left side of the diagram features orbitals with dpma character, while the right side pictures those with smif character. The SOMOs whose electrons are AF-coupled to afford the ground state singlet are at ~−2.0 eV; the left orbital is ~50% dxy while the right orbital is ~67% smif Π*, with some dxz admixed. The remaining orbitals with predominantly d-character are not shown, but dxz and dyz are ~ −0.17 and −0.40 eV, respectively, while the σ*-orbitals (dz2 and dx2-y2) are at ~ +1.4 and +2.0 eV.