. Author manuscript; available in PMC: 2020 Jan 30.

Published in final edited form as: ACS Appl Mater Interfaces. 2019 Jan 17;11(4):3629–3644. doi: 10.1021/acsami.8b14744

Table 2.

Natural Transition Orbitals (NTOs) Representing the Major Transitions Contributing to the Low-Energy Absorption Band(s) of Complexes 1-6 in Acetonitrile.

	Excited state and properties	Holes	Electrons

1	S₁ 364 nm f = 0.02
	S₅ 356 nm f = 0.07	52%	52%
		44%	44%
2	S₁ 379 nm f = 0.59
3	S₁ 453 nm f = 0.65
4	S₁ 352 nm f = 0.30
5	S₁ 428 nm f = 0.34
6	S₁ 402 nm f = 1.64