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

Table 5

The dominant NTO “particle-hole” pairs for the dominant electronic transitions of each investigated molecule in gas-phase and in DMSO.

Molecule	Gas-phase		DMSO
	Particle	Hole	Particle	Hole
L1
Ni(L1)Cl2
Pd(L1)Cl2
Pt(L1)Cl2
Cu(L1)Cl2
Zn(L1)Cl2