Nonlinear Optical Properties of Novel Mono-O-Hydroxy Bidentate Schiff Base: Quantum Chemical Calculations

Table 1

Nonlinear optical properties for mono-O-Hydroxy Schiff base ligands 1–10.

Molecule	𝛽𝑧𝑥𝑥	𝛽𝑧𝑦𝑦	𝛽𝑧𝑧𝑧	𝛽; (×10^−30 esu)
1	204.219	852.595	1155.666	19.114
2	−240.801	1648.990	2784.197	36.219
3	−82.088	762.850	4224.402	42.377
4	1341.625	−1344.460	4442.795	38.358
5	1890.550	−31.837	16853.621	161.661
6	−7622.706	2416.968	14374.475	79.2114
7	−131.707	1555.308	2311.811	32.271
8	622.288	924.831	1427.131	25.69545
9	−5168.761	1480.576	5752.509	17.834
10	−443.862	3076.680	4611.84959	62.588

The calculated 𝛽 values have been converted into electrostatic units (esu) (1 a.u. = 8.6393⋅10⁻³³ esu).
𝛽_tot=(𝛽_𝑧𝑥𝑥+𝛽_𝑧𝑦𝑦+𝛽_𝑧𝑧𝑧).