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. Author manuscript; available in PMC: 2018 Jun 26.
Published in final edited form as: Acc Chem Res. 2018 Jun 5;51(6):1415–1421. doi: 10.1021/acs.accounts.8b00066

Table 2.

MBO Analyses of 12–15 in the Singlet Ground State and Lowest-Energy Triplet State

complex Ru−N6a
Ru−N5b
singlet triplet singlet triplet
12 0.611 0.612 0.434 0.446
13 0.599 0.518 0.415 0.652
14 0.164 0.168 0.397 0.421
15 0.148 0.144 0.369 0.380
a

N6 is the N atom of the cis MeCN in 12 and 13 and cis py in 14 and 15.

b

N5 is the N atom of the py arm of cyTPA in 12 and 14 and the isoquinoline arm of 1-isocyTPQA in 13 and 15.