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. Author manuscript; available in PMC: 2016 May 7.
Published in final edited form as: J Phys Chem B. 2016 Mar 24;120(13):3311–3317. doi: 10.1021/acs.jpcb.6b00515

Figure 8.

Figure 8

HOMOs and LUMOs of geometry-optimized ligand 1a and zinc complexes 1a–Zn and 1c–Zn at the B3LYP/6-31+G(d,p) level. The double arrows (pink color) point to the orbitals between the phenyl and terpyridine segment, showing the electronic impact on the orbital lopes.