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. Author manuscript; available in PMC: 2012 May 2.
Published in final edited form as: Chemistry. 2011 Apr 5;17(19):5350–5361. doi: 10.1002/chem.201002162

Figure 11.

Figure 11

TDDFT (PBE0, CPCM-H2O) calculated electron density difference between the lowest W(indole)→phen 1CT state (left, b1A) and the two optically populated 1CT states (g1A and i1A, Table S2) and the [ReI(phen)(W)]+ ground state. Colors show regions where the electron density decreases (blue) and increases (red) upon excitation.