Table 5.

Calculated quantum chemical parameters for the studied Pcs and nPcs.

	Reactivity Parameters
Compounds	EHOMO	ELUMO	∆E	η	σ	∆N	ω	μ	%IE a
Pcs
Pc1	−4.11	−2.20	1.91	0.955	1.05	−2.01	5.21	1.09	67.6 (93.3)
Pc2	−4.44	−2.27	2.17	1.085	0.92	−1.68	5.19	0.03	52.3 (76.5)
Pc3	−4.80	−2.67	2.13	1.065	0.94	−1.53	6.55	0.16	54.3 (77.9)
Pc4	−4.98	−2.83	2.15	1.075	0.93	−1.44	7.09	0.01	46.2 (79.5)
nPcs
nPc1	−4.25	−2.58	1.67	0.835	1.20	−2.15	6.98	0.09	56.8 (87.3)
nPc2	−4.43	−2.46	1.97	0.985	1.02	−1.80	6.02	0.00	51.7 (78.6)
nPc3	−4.55	−2.76	1.79	0.895	1.12	−1.87	7.46	0.00	61.3 (82.5)

^a percentage inhibition efficiency at 303 K for 100 ppm of the studied compounds obtained from weight loss measurements both without and (with KI).