Journal of Theoretical Chemistry / 2016 / Article / Tab 2 / Research Article
Concomitant Effects of Transition Metal Chelation and Solvent Polarity on the First Molecular Hyperpolarizability of 4-Methoxyacetophenone Thiosemicarbazone: A DFT Study Table 2 ,
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values of MAPTSC and the complexes calculated at B3LYP/6-31++G(d,p)/(SDD for metal ions) and B3LYP/6-311++G(d,p)/(SDD for metal ions) levels of theory in different media.
Basis set 6-31++G(d,p)/(SDD for metal ions) 6-311++G(d,p)/ (SDD for metal ions) Molecule (a.u.) (a.u.) (a.u.) (esu) (a.u.) (a.u.) (a.u.) (esu)Gas -phase L1 814.59 198.71 103.02 7.298 731.74 184.26 114.38 6.594 L2 1056.16 −724.81 −60.49 11.079 1016.92 −700.38 −46.18 10.675 Ni(L1)Cl2 331.18 −506.92 409.83 6.317 463.27 −528.93 420.36 7.077 Pd(L1)Cl2 315.26 −366.04 431.49 5.596 454.30 −382.74 448.43 6.430 Pt(L1)Cl2 1460.79 −444.13 502.44 13.887 1635.25 −452.82 521.00 15.334 Cu(L1)Cl2 −675.03 −363.16 36.41 6.630 −560.28 −376.66 43.37 5.845 Zn(L1)Cl2 −811.24 −390.90 345.28 8.332 −706.61 −389.50 361.74 7.639 Benzene L1 1282.49 56.10 167.35 11.184 1179.22 45.43 174.07 10.306 L2 1551.36 −1089.99 −89.36 16.398 1502.70 −1060.86 −70.78 15.903 Ni(L1)Cl2 −823.01 −357.05 543.42 9.062 −666.92 −391.48 557.98 8.239 Pd(L1)Cl2 939.71 −327.52 −637.52 10.210 773.32 −357.51 −660.79 9.315 Pt(L1)Cl2 −573.09 −407.87 −744.78 8.850 −785.46 −425.23 −769.99 10.188 Cu(L1)Cl2 −2260.96 −238.64 184.96 19.706 −2117.62 −256.13 197.51 18.507 Zn(L1)Cl2 −1606.20 −364.44 316.52 14.489 −1495.75 −365.53 330.97 13.606 Ethanol L1 2137.32 −269.15 147.01 18.654 2024.98 −291.42 158.79 17.728 L2 2267.08 −1677.29 −143.98 24.395 2205.02 −1645.93 −119.16 23.794 Ni(L1)Cl2 −3142.76 −179.82 920.82 28.335 −2956.62 −233.21 947.43 26.898 Pd(L1)Cl2 3594.07 −415.42 −1047.59 32.541 3379.29 −475.21 −1083.34 30.932 Pt(L1)Cl2 1657.19 −276.44 −1112.58 17.409 1397.74 −309.05 −1150.21 15.865 Cu(L1)Cl2 −7509.45 −198.28 712.29 65.190 −7206.75 −225.86 739.63 62.619 Zn(L1)Cl2 −3310.72 −198.42 547.88 29.042 −3182.29 −203.79 582.65 28.005 DMSO L1 2206.37 −303.91 144.37 19.282 2094.06 −325.95 156.44 18.359 L2 2315.01 −1719.20 −147.47 24.945 2251.91 −1687.90 −122.31 24.336 Ni(L1)Cl2 −3329.44 −163.94 955.14 29.958 −3140.90 −219.30 982.93 28.496 Pd(L1)Cl2 −3565.27 −417.46 935.93 32.049 −3351.90 −483.07 969.63 30.433 Pt(L1)Cl2 1848.88 −258.57 −1142.88 18.911 1585.59 −292.58 −1181.51 17.269 Cu(L1)Cl2 −8098.75 −202.43 757.49 70.295 −7773.97 −230.92 783.55 67.531 Zn(L1)Cl2 −3437.58 −176.12 553.46 30.119 −3308.23 −181.74 588.93 29.073