Table 2.

Predicted and experimental data required for the determination of the dynamic (β_CT) and static (β₀) hyperpolarizability coefficients of the investigated compounds in Tol: ground state dipole moment (μ_GS); excited-state dipole moment (μ_ES); Onsager’s cavity ray (a); dipole moment difference (Δμ_CT = μ_ES − μ_GS); absorption maximum frequency ($\widetilde{v_{eg}}$); theoretical oscillator strength (f). In the case of DMA-QT, the distance between the barycenter of the two poles (d = 8.00 Å) is also used as the double dipole model is considered.

	Calculated Parameter				Experimental Parameter
Compound	μGS/D	μES/D	a/Å	f	Slope	$\widetilde{{\mathit{\nu }}_{\mathit{e}\mathit{g}}}/{\mathbf{cm}}^{-1}$	ΔμCT/D	βCT/10−30 esu−1 cm5	β0/10−30 esu−1 cm5
DMA-QP	3.41	6.68	11.1	1.3168	3200	27,170	20.9	248	114
DMA-QF	3.13	3.87	11.8	1.5571	4700	23,360	27.6	924	273
DMA-QT	1.56	2.40	12.9	1.9155	3200	22,830	21.1	1030	276