. 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 4.

SCRF/VSCRF Calculated and Experimentally (Exp) Observed Absorption (E_abs) Energies (eV), and the Relaxed S₀ State (μ_S0) and Vertical S₁ (μ^v_S1) State Dipole Moments (D) for the Dyes in C₆H₆ and in MeOH. TDDFT Calculated Absorption Energies (eV) for AI-BA(4) are Also Given Here.

Absorption
Solute	Solvent	μ_S0	μ^v_S1	E_abs
Solute	Solvent	μ_S0	μ^v_S1	SCRF/VSCRF	TDDFT	Exp
I-TBA	C₆H₆	16.53	17.86	1.611		2.123 (585 nm)
I-TBA	MeOH	22.68	22.60	1.599		2.127 (583 nm)

AI-TBA(4)	C₆H₆	22.84	19.77	1.349		1.816 (683 nm)
AI-TBA(4)	MeOH	32.54	25.19	1.581		2.153 (576 nm)

AI-BA(4)	C₆H₆	19.78	18.46	1.411	2.347	1.873 (662 nm)
AI-BA(4)	MeOH	28.60	21.60	1.583	2.373	2.120 (585 nm)

I-SO	C₆H₆	10.07	16.91	1.637		2.172 (571 nm)
I-SO	MeOH	14.64	17.63	1.556		2.116 (586 nm)

AI-SO(4)	C₆H₆	17.71	18.56	1.401		1.826 (679 nm)
AI-SO(4)	MeOH	26.16	23.83	1.536		2.120 (585 nm)