Concomitant Effects of Transition Metal Chelation and Solvent Polarity on the First Molecular Hyperpolarizability of 4-Methoxyacetophenone Thiosemicarbazone: A DFT Study

Table 3

HOMO/LUMO energies and values of MAPTSC and its metal chloride complexes computed in gas-phase and DMSO at B3LYP/6-31++G(d,p)/(SDD for metal ions) level of theory.

Molecule	Energies in gas-phase (eV)			(esu)	Energies in DMSO (eV)			(esu)
	energy	energy			energy	energy
L1	−5.481	−1.189	4.292	7.298	−6.134	−1.334	4.801	19.282
Ni(L1)Cl2	−5.815	−2.397	3.418	6.317	−6.589	−2.797	3.791	29.958
Pd(L1)Cl2	−5.895	−2.496	3.399	5.596	−6.574	−3.010	3.564	32.049
Pt(L1)Cl2	−5.715	−2.386	3.329	13.887	−6.272	−2.350	3.923	18.911
Cu(L1)Cl2	−6.240	−3.575	2.665	6.630	−6.723	−4.043	2.679	70.295
Zn(L1)Cl2	−6.744	−2.193	4.551	8.332	−6.621	−2.014	4.607	30.119

stands for highest occupied molecular orbital.
stands for lowest unoccupied molecular orbital.
represents HOMO-LUMO energy gap.