Table 3.

Global reactivity descriptors of aspirin compound for neutral, anion state in the gas phase and solvent water.

Parameters	Reactivity descriptor value (eV)
	Neutral State		Anion State
	Gas phase	Solvent water	Gas phase	Solvent water
Electron Affinity (A) (alpha)	1.95	2.0	−0.97	0.16
Ionization Energy (I) (alpha)	7.32	7.45	2.90	2.83
Chemical Hardness (η) (alpha)	2.68	2.72	1.93	1.33
Chemical Softness (S) (alpha)	0.37	0.36	0.51	0.74
Chemical Potential(μ) (alpha)	−4.63	−4.72	−0.96	−1.49
Electrophilicity index (ω) (alpha)	4.0	4.10	0.23	0.84
Electron Affinity (A) (beta)	–	–	−2.82	0.94
Ionization Energy (I) (beta)	–	–	2.38	6.21
Chemical Hardness (η) (beta)	–	–	2.6	2.63
Chemical Softness (S) (beta)	–	–	0.38	0.37
Chemical Potential(μ) (beta)	–	–	0.22	−3.57
Electrophilicity index (ω) (beta)	–	–	0.01	2.42