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. Author manuscript; available in PMC: 2014 Apr 1.
Published in final edited form as: Inorg Chem. 2013 Mar 19;52(7):3597–3610. doi: 10.1021/ic300077g

Table 6.

Phosphorescence Emission Maxima and Computational Estimates of the Singlet Triplet Gaps.

0.05% in PLA/N2 0.5% in PLA/N2 TD S-T Absorption Wavelengthsa Wavelengths from the B3LYP S-T Energy Gapb
1 - - 540 501
2 486 488 564 554
3 533 542 701 621
4 - - 1105 899
5 466 478 549 510
6 494 505 590 547
7 535 544 691 611
8 - - 1095 886
9 505 504 590 548
10 522 527 697 616
a

Singlet-triplet excitation energy estimated by TD-B3LYP/6-311+G(d), at the UB3LYP/6-31G(d) optimized T1 geometry.

b

Direct differences of B3LYP/6-31G(d) for singlet and UB3LYP/6-31G(d) for triplet, all at the UB3LYP/6-31G(d) optimized T1 geometry.