The Structures, Spectroscopic Properties, and Photodynamic Reactions of Three [RuCl(QN)NO]⁻ Complexes (HQN = 8-Hydroxyquinoline and Its Derivatives) as Potential NO-Donating Drugs

Table 2

Relative energies (kcal/mol) and orbital energies (eV) of HOMOs and LUMOs for [RuCl₃(hqn)NO]⁻, [RuCl₃(2mqn)NO]⁻, and [RuCl₃(2cqn)NO]⁻ complexes.

	[RuCl3(hqn)NO]^−	[RuCl3(2mqn)NO]^−	[RuCl3(2cqn) NO]^−
Relative energies (S = 0)	−2082.3318613	−2121.6585791	−2541.9469066
Relative energies (S = 1)	−2082.291264	−2121.6052187	−2541.8973426
Δ(S1-S0)	25.475	33.484	31.102
LUMO	−2.728	−2.708	−2.762
LUMO-HOMO gap	3.207	3.164	3.222
HOMO	−5.935	−5.872	−5.984