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Table 7 Calculated dipole moments (D), polarizability and the first hyperpolarizability components (a.u.) for ligand compounds

From: Pyridyl thiosemicarbazide: synthesis, crystal structure, DFT/B3LYP, molecular docking studies and its biological investigations

Dipole moment (a.u.) First hyperpolarizability (a.u.)
μx − 0.25195 βxxx − 3.91 × 102
μy 1.55977 βyyy − 74.10
μz 0.75273 βzzz − 36.80
μ 1.75013 βxyy 1.03 × 102
Polarizability (a.u.) βxzz 42.60
 αxx 168.596 βyxx − 10.60
 αxy − 16.288 βyzz 49.30
 αxz − 7.067 βzxx − 33.00
 αyy 122.347 βzyy 31.70
 αyz 13.479 βxyz 38.00
 αzz 93.355 Σβx − 2.46 × 102
 \(\overline{\upalpha}\) 128.099 Σβy − 35.40
 ∆α 299.3229 Σβz − 38.10
   β 251.4374