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Table 5 The mean polarizability (α), total static-dipole moment (μ), the anisotropy polarizability (Δα) and the mean hyperpolarizability (β) for the studied compounds

From: Vibrational spectral analysis, XRD-structure, computation, exoendo isomerization and non-linear optical crystal of 5-((5-chloro-1H-indol-2-yl)methylene)-1,3-diethyl-2-thioxodihy-dropyrimidine-4,6 (1H,5H)-dione

Property

Desired compound

Urea

μx

1.3200

1.3103

μy

− 2.0651

− 1.2746

μz

0.0660

− 0.8289

μ, D

5.9861

4.1582

αxx

425.9926

31.6439

αyy

12.0326

− 11.8938

αzz

1242.0494

46.7088

αxy

− 5.9335

1.8980

αxz

− 1.4680

6.81352

αyz

83.6396

28.4852

α, a.u.

292.7824

17.5023

Δα, a.u.

1080.8721

53.5323

βxxx

257.9773

8.1445

βxxy

225.4884

33.6499

βxyy

579.8797

8.7374

βyyy

− 33.4540

− 45.2482

βxxz

− 57.6522

− 37.5444

βxyz

− 15.9113

31.7805

βyyz

− 20.9800

30.0804

βxzz

15.7248

7.7288

βyzz

− 1.7577

46.5095

βzzz

5.2826

− 18.9513

β, a.u.

882.5462

63.6244