Synthesis, Characterization, PXRD Studies, Theoretical Calculation, and Antitumor Potency Studies of a Novel N,O-Multidentate Chelating Ligand and Its Zr(IV), V(IV), Ru(III), and Cd(II) Complexes

Table 6

Ground-state properties of the ligand and its metal complexes by using B3LYP/6-311G and B3LYP/LANL2DZ, respectively.

Parameter	Ligand	Zr complex	V complex	Ru complex	Cd complex
ET, Hartree	−1045.39976321	−1471.25957091	−2460.74826616	−2215.06501660	−1373.95124556
EHOMO, eV	−4.64634638	−5.43139524	−2.28167581	−5.84500851	−6.04474017
ELUMO, eV	−2.41038572	−3.87490322	−1.91459403	−1.69363747	−2.21391942
ΔE, eV	2.23596066	1.556492	0.367082	4.151371	3.830821
I = -EHOMO, eV	4.64634638	5.43139524	2.28167581	5.84500851	6.04474017
A = -ELUMO, eV	2.41038572	3.87490322	1.91459403	1.69363747	2.21391942
χ, eV	3.156018004	5.979020991	11.43143046	1.815941266	2.155846
η, eV	1.11798033	0.77824601	0.18354089	2.07568552	1.915410375
S, eV^−1	0.44723506	0.642470367	2.724188599	0.240884274	0.261040666
μ, eV	−3.52836605	−4.65314923	−2.09813492	−3.76932299	−4.129329795
Dipole moment (Debye)	10.5480	24.5000	6.6523	7.1655	12.4971