Theoretical Study of the Structural, Optoelectronic, and Reactivity Properties of N-[5′-Methyl-3′-Isoxasolyl]-N-[(E)-1-(-2-)]Methylidene] Amine and Some of Its Fe²⁺, Co²⁺, Ni²⁺, Cu²⁺, and Zn²⁺ Complexes for OLED and OFET Applications

Table 13

Average values of frequency-dependent first and second hyperpolarizabilities (in a.u.) corresponding to some NLO properties of ligand and its transition metal complexes, calculated at frequency ω = 0.04282 a.u. at the wB97XD/6-311++G level of theory.

NLO property	L	A	B	C	D	E	p-NA
SHG ((−2ω; ω, ω))	609.73	466.05	1.87	0.28	5.10	13.56	1668.69
EOPE (β (−ω; ω, 0))	434.97	352.18	1.75	0.22	3.73	9.94	1182.45
THG (γ (−3ω; ω, ω, ω))	76689.10	100955.00	71190.60	88208.80	81461.60	78885.70	37284.30
EFISHG ((−2ω; ω, ω, 0))	100647.00	132708.00	26216.91	115765.00	104969.00	102025.00	54826.20