Table 5.

DFT-calculated data of compounds 9–11.

Compounds	EHOMODFT [eV]	ELUMODFT [eV]	ΔEDFT [eV]	μ [D]	λmaxTD-DFT [nm/eV]	β(–2ω,ω,ω)DFT [10−30 esu]
9a	–5.49	–3.45	2.04	8.11	447/2.77	504
9b	–5.84	–3.55	2.29	7.86	377/3.29	117
10a	–5.43	–3.26	2.17	4.24	420/2.95	311
10b	–5.81	–3.34	2.47	4.30	357/3.47	74
11a	–5.36	–2.33	3.03	0.87	335/3.70	53
11b	–5.77	–2.40	3.37	2.37	301/4.12	18

All data calculated at the DFT level by using the Gaussian^® 16 software package and DFT B3LYP/6-311+G(2df,p) method in CHCl₃. The first hyperpolarizabilities β(−2ω,ω,ω) were calculated at 1907 nm. The electronic absorption spectra, the longest-wavelength absorption maxima and the corresponding electron transitions were calculated using TD-DFT (n_states = 8) B3LYP/6-311+G(2df,p).