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

Table 3

The quantum chemical parameters and QSAR parameters for the investigated 1,3-benzodioxole derivatives using MNDO.

Compounds	, eV	, eV	, eV	η,eV	,; eV	Log P	S.A, Ǻ^2		, eV	TE, eV
I	8.90	−0.11	4.40	4.51	−1.13	−0.20	217.74	12.77	−6.16	−37.32
II	8.64	0.37	4.51	4.14	−1.04	2.38	267.23	16.25	− 6.52	−43.85
III	9.14	0.56	4.85	4.29	−1.07	2.34	282.74	16.53	−5.12	−49.22
IV	8.86	−0.07	4.40	4.47	−1.12	2.78	300.11	18.08	−6.01	−47.44
V	8.95	0.19	4.57	4.38	−1.10	2.52	214.18	20.55	−6.34	−58.41
VI	8.83	0.05	4.44	4.39	−1.10	2.27	370.54	23.03	−6.46	−69.31
VII	8.84	0.21	4.53	4.32	−1.08	2.23	381.31	23.03	−5.40	−69.38
VIII	9.24	0.76	5.00	4.24	−1.06	1.41	260.47	14.69	−6.81	−47.66
IX	9.47	−0.93	4.27	5.02	−1.26	1.43	263.81	15.33	−12.38	−55.06
X	9.26	0.74	5.00	4.26	−1.07	1.46	311.69	17.16	−5.86	−58.46
XI	8.59	0.48	4.54	4.10	−1.03	1.39	240.03	19.00	−6.71	−62.23
XII	8.89	0.11	4.39	4.50	−1.13	1.10	289.84	17.79	−10.08	−49.60