Semiempirical Theoretical Studies of 1,3-Benzodioxole Derivatives as Corrosion Inhibitors

Table 1

The calculated chemical parameters of the studied 1,3-benzodioxole derivatives.

Cop	, eV					, eV										, Debye
	AM1	PM3	INDO	MNDO	MINDO/3	AM1	PM3	INDO	MNDO	MINDO/3	AM1	PM3	INDO	MNDO	MINDO/3	AM1	PM3	INDO	MNDO	MINDO/3
I	−8.96	−9.04	−10.76	−8.90	−8.23	0.24	0.16	4.25	0.11	1.08	9.20	9.20	15.01	9.01	9.31	0.52	0.29	1.142	0.58	0.54
II	−8.69	−8.79	−10.40	−8.64	−8.02	−0.21	−0.28	3.18	−0.37	0.64	8.51	8.51	13.58	8.27	8.66	0.55	0.30	1.01	0.59	0.37
III	−9.07	−9.13	−11.43	−9.14	−8.39	−0.18	−0.23	0.52	−0.56	0.08	8.89	8.90	11.95	8.58	8.47	1.57	1.42	5.45	2.14	2.23
IV	−8.86	−8.96	−10.35	−8.86	−8.17	0.28	0.13	3.81	0.07	0.95	9.14	9.09	14.16	8.93	9.12	0.67	0.41	1.25	0.62	0.45
V	−8.41	−8.97	−.8.93	−.8.95	−8.15	−0.18	0.12	2.58	−0.19	0.91	8.23	9.09	11.51	8.76	9.06	0.54	0.68	1.44	1.59	0.20
VI	−8.75	−8.99	−10.03	−8.83	−8.03	0.10	0.03	3.48	−0.05	0.70	8.85	9.02	13.53	8.78	8.73	1.55	1.52	1.54	1.58	1.14
VII	−8.54	−8.90	−10.20	−8.84	−8.04	−0.12	−0.04	3.35	−0.21	0.68	8.33	8.86	13.55	8.63	8.72	0.91	0.85	1.73	1.22	1.03
VIII	−9.29	−9.32	−10.95	−9.24	−8.63	−0.66	−0.63	2.05	−0.76	0.13	8.63	9.95	13.00	8.10	8.76	2.65	2.65	2.99	2.70	3.47
IX	−9.54	−9.59	−11.11	−9.47	−8.72	−0.83	−0.81	2.17	0.93	0.16	8.71	8.87	13.28	10.40	8.88	4.57	4.62	4.55	4.42	4.88
X	−9.31	−9.35	−11.03	−9.26	−8.61	−0.60	0.60	2.20	−0.74	0.26	8.71	9.95	13.23	8.52	8,87	1.97	2.06	2.18	2.16	2.16
XI	−9.17	−9.24	−8.81	−8.59	−7.62	−0.21	−0.25	2.97	−0.48	−0.40	8.96	8.99	11.78	8.11	7.22	4.26	4.05	4.55	1.69	2.12
XII	−8.88	−8.97	−10.45	−8.89	−8.16	0.17	0.11	4.08	−0.11	0.97	9.05	9.08	14.53	8.78	9.03	1.64	1.37	2.29	1.58	1.39