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. 2017 Mar 6;5:11. doi: 10.3389/fchem.2017.00011

Table 3.

DFT/TDFT calculated average values of the dipole moment (in ground (μgg) and excited state (μee), transitions dipole moment (μge2, static polarizability α (Å3), the first polarizability β (esu.) and the second polarizability γ (esu) for OP derivatives.

μgg α (× 10−23) β (× 10−33) γ (× 10−35) μee μge2 μge2Ege2
OP-I 3.80 93.98 2,086.31 −3353.42 3.92 0.94 0.048
OP-II 4.54 144.29 7,906.63 −2196.50 4.69 0.99 0.056
OP-III 4.91 157.20 7,911.70 −1686.21 5.18 1.01 0.057
OP-IV 5.37 203.23 10,349.22 445.33 6.81 1.15 0.072
OP-V 3.98 111.50 4,038.53 −2122.97 4.51 1.08 0.063