A DFT and TD-DFT Study of Two Hydralazine Derivatives for Organic Solar Cells and Nonlinear Optical Applications

Table 9

Frequency-dependent NLO properties (in a.u.) of PEPH, PPEH, and PNA calculated at ω = 0.04282 a.u.

NLO property	CAM-B3LYP/Def2-TZVPP			ωb97-XD/Def2-TZVPP
	PEPH	PPEH	PNA	PEPH	PPEH	PNA
SHG [β (−2ω; ω, ω)]	0.55	0.67	0.21	0.56	0.62	0.20
EOPE [β (−ω; ω, 0)]	0.40	0.47	0.15	0.41	0.45	0.14
	51.85	54.88	10.08	48.95	51.67	9.85
OKE	33.92	35.16	6.98	32.53	33.69	6.98