Table 3 Global reactivity descriptors of the title molecules in the gaseous ambient

Parameters

Values(eV)

E_HOMO

-5.9043

-5.6877

E_LUMO

-0.6482

-0.1896

Energy band gap (ΔE = E_LUMO-E_HOMO)

5.2561

5.4981

Ionization potential (I = -E_HOMO)

5.9043

5.6877

Electron affinity (A = -E_LUMO)

0.6482

0.1896

Electronegativity (χ =(I + A)/2)

3.2763

2,9387

Chemical hardness (η= (I-A)/2)

2.6281

2.7491

Chemical softness (σ = 1/2η)

0.1902

0.1819

Chemical potential (µ = −(I + A)/2)

-3.2763

-2,9387

Electrophilicity index (ω = µ²/2η)

2.0422

1.5707

Maximum charge transfer index (ΔN_max = -µ/η)

1.2466

1.0689