. Author manuscript; available in PMC: 2013 Aug 13.

Published in final edited form as: J Phys Chem A. 2007 Oct 5;111(42):10849–10860. doi: 10.1021/jp073197r

Table 8.

SCRF/VSCRF Calculated and Experimentally Observed Emission (E_em) Energies (eV), and the Relaxed S₁ State (μ_S1) and Vertical S₀ (μ^v_S0) State Dipole Moments (D) for the Dye Molecules in C₆H₆ and in MeOH.

Emission
Solute	Solvent		μ_S1	μv_S0	E_em
Solute	Solvent		μ_S1	μv_S0	SCRF/VSCRF	Exp
I-TBA	C₆H₆		18.21	17.00	1.506	2.050 (605 nm)
I-TBA	MeOH		23.06	21.61	1.489	2.056 (603 nm)

AI-BA(4)	C₆H₆		17.27	20.07	1.341	1.851 (670 nm)
	MeOH	+0	19.23	23.91	1.416	2.006 (618 nm)
		+1	21.37	26.57	1.426
		+2	23.17	28.26	1.428
		+3	24.16	29.41	1.432

I-SO	C₆H₆		16.85	10.55	1.629	2.056 (603 nm)
I-SO	MeOH		17.33	15.55	1.537	2.016 (615 nm)

AI-SO(4)	C₆H₆		18.57	18.15	1.332	1.794 (691 nm)
AI-SO(4)	MeOH		23.00	23.31	1.381	1.865 (665 nm)