Table 8.

Frontier molecular orbital energy and reactivity characteristics for 2a, 1c and 2c

Property	2a	1c	2c
HOMO	− 0.2	− 0.2	− 0.2
LUMO	− 0.07	− 0.07	− 0.06
Energygap ∆E (LUMO–HOMO)	0.13	0.13	0.14
Ionization Energy (I = εHOMO = − HOMO)	0.2	0.2	0.2
Electron Affinity (A =  εLUMO = − LUMO)	0.07	0.07	0.06
Global Hardness (η = (I− A)/2)	0.07	0.07	0.07
Global Softness (s = 1/η)	14.3	14.3	14.3
Chemical Potential(μ = − (I + A)/2)	− 0.14	− 0.14	− 0.14
Electronegative(χ = − μ)	0.14	0.14	0.14
Electrophilicity Index (ω = μ2/2η)	0.14	0.14	0.14
Nucleophilicity Index (N = 1/ω)	7.14	7.14	7.14