Synthesis, Structure, and Biologic Activity of Some Copper, Nickel, Cobalt, and Zinc Complexes with 2-Formylpyridine N⁴-Allylthiosemicarbazone

Table 8

Global chemical reactivity indices (eV), and the biological activities of studied compounds and relationship between them. The biological activities (ID₅₀) were taken from Tables 3, 6, and 7. EA–and IP are the electron affinity and ionization potential, respectively.

	HL	HL^a	HL^b	4up	4dn	5
ELUMO (-EA)	−1.881	−1.948	−2.111	−1.083	−1.714	−9.403	4 up >  4 dn > HL > HL^a > HL^b> 5
EHOMO (-IP)	−5.653	−5.654	−5.808	−3.019	−3.229	−10.485	4 up >  4 dn > HL > HL^a > HL^b> 5
Eg = (ELUMO-EHOMO)	3.771	3.707	3.697	1.936	1.515	1.082	HL > HL^a > HL^b4 up. 4 dn >  5
ƛ = -(EHOMO + ELUMO)/2	3.767	3.801	3.9591	2.051	2.4712	9.944	5  > HL^b > HL^a > H >  4 dn >  4 up
η = (ELUMO-EHOMO)/2	1.886	1.853	1.849	0.968	0.757	0.541	HL > HL^a > HL^b> 4 up >  4 dn >  5
μ = (EHOMO + ELUMO)/2	−3.767	−3.801	−3.959	−2.051	−2.471	−9.944	4 up >  4 dn > HL > HL^a<HL^b> 5
ω = μ^2/2 η	3.763	3.898	4.24	2.173	4.032	91.41	5  > HL^b> 4 dn > HL^a > HL >  4 up

Antiproliferative activities, HL>4 > 5, Antibacterial, antifungal activities 5>HL > 4, Antiradical activity, 4>(HL,HL^a,HL^b) > 5.