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

, , , and 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 set6-31++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
L1814.59198.71103.027.298731.74184.26114.386.594
L21056.16−724.81−60.4911.0791016.92−700.38−46.1810.675
Ni(L1)Cl2331.18−506.92409.836.317463.27−528.93420.367.077
Pd(L1)Cl2315.26−366.04431.495.596454.30−382.74448.436.430
Pt(L1)Cl21460.79−444.13502.4413.8871635.25−452.82521.0015.334
Cu(L1)Cl2−675.03−363.1636.416.630−560.28−376.6643.375.845
Zn(L1)Cl2−811.24−390.90345.288.332−706.61−389.50361.747.639
Benzene
L11282.4956.10167.3511.1841179.2245.43174.0710.306
L21551.36−1089.99−89.3616.3981502.70−1060.86−70.7815.903
Ni(L1)Cl2−823.01−357.05543.429.062−666.92−391.48557.988.239
Pd(L1)Cl2939.71−327.52−637.5210.210773.32−357.51−660.799.315
Pt(L1)Cl2−573.09−407.87−744.788.850−785.46−425.23−769.9910.188
Cu(L1)Cl2−2260.96−238.64184.9619.706−2117.62−256.13197.5118.507
Zn(L1)Cl2−1606.20−364.44316.5214.489−1495.75−365.53330.9713.606
Ethanol
L12137.32−269.15147.0118.6542024.98−291.42158.7917.728
L22267.08−1677.29−143.9824.3952205.02−1645.93−119.1623.794
Ni(L1)Cl2−3142.76−179.82920.8228.335−2956.62−233.21947.4326.898
Pd(L1)Cl23594.07−415.42−1047.5932.5413379.29−475.21−1083.3430.932
Pt(L1)Cl21657.19−276.44−1112.5817.4091397.74−309.05−1150.2115.865
Cu(L1)Cl2−7509.45−198.28712.2965.190−7206.75−225.86739.6362.619
Zn(L1)Cl2−3310.72−198.42547.8829.042−3182.29−203.79582.6528.005
DMSO
L12206.37−303.91144.3719.2822094.06−325.95156.4418.359
L22315.01−1719.20−147.4724.9452251.91−1687.90−122.3124.336
Ni(L1)Cl2−3329.44−163.94955.1429.958−3140.90−219.30982.9328.496
Pd(L1)Cl2−3565.27−417.46935.9332.049−3351.90−483.07969.6330.433
Pt(L1)Cl21848.88−258.57−1142.8818.9111585.59−292.58−1181.5117.269
Cu(L1)Cl2−8098.75−202.43757.4970.295−7773.97−230.92783.5567.531
Zn(L1)Cl2−3437.58−176.12553.4630.119−3308.23−181.74588.9329.073