Research Article
Semiempirical Theoretical Studies of 1,3-Benzodioxole Derivatives as Corrosion Inhibitors
Table 2
Mulliken charges for the investigated 1,3-benzodioxole derivatives.
| | Compounds | Atoms | Charges | Atoms | Charges | Atoms | Charges | Atoms | Charges | Atoms | Charges | Atoms | Charges |
| | I | O () | −0.342 | O () | −0.342 | C (5) | 0.003 | C (7) | 0.139 | C (9) | −0.028 | | | | C () | 0.149 | C (4) | −0.028 | C (6) | 0.139 | C (8) | 0.003 | | | | | | II | C () | −0.049 | O () | −0.342 | O (5) | −0.342 | C (7) | 0.007 | C (9) | 0.139 | C (11) | −0.024 | | C () | −0.031 | C (4) | 0.149 | C (6) | −0.010 | C (8) | 0.139 | C (10) | 0.004 | | | | III | Cl () | −0.126 | O () | −0.342 | O (5) | −0.342 | C (7) | 0.008 | C (9) | 0.139 | C (11) | −0.024 | | C () | 0.029 | C (4) | 0.149 | C (6) | 0.001 | C (8) | 0.139 | C (10) | 0.004 | | | | IV | C () | −0.050 | C () | −0.043 | C (5) | 0.149 | C (7) | −0.025 | C (9) | 0.139 | C (11) | 0.007 | | C () | −0.038 | O (4) | −0.342 | O (6) | −0.342 | C (8) | 0.004 | C (10) | 0.139 | C (12) | −0.013 | | V | C () | 0.037 | C (4) | −0.038 | C (7) | 0.149 | C (10) | 0.007 | C (13) | 0.139 | | | | O () | −0.371 | C (5) | −0.043 | O (8) | −0.342 | C (11) | 0.142 | C (14) | 0.007 | | | | C () | −0.050 | O (6) | −0.339 | C (9) | −0.011 | C (12) | 0.170 | | | | | | VI | C () | 0.037 | O () | −0.371 | C (7) | −0.040 | O (10) | −0.339 | C (13) | 0.173 | C (16) | 0.010 | | C () | 0.037 | C (5) | −0.050 | O (8) | −0.339 | C (11) | 0.021 | C (14) | 0.173 | | | | O () | −0.371 | C (6) | −0.038 | C (9) | 0.150 | C (12) | 0.142 | C (15) | 0.139 | | | | VII | C () | 0.037 | O (4) | −0.371 | C (7) | −0.025 | O (10) | −0.339 | C (13) | 0.173 | C (16) | 0.010 | | O () | −0.371 | C (5) | −0.062 | O (8) | −0.339 | C (11) | 0.024 | C (14) | 0.173 | | | | C () | 0.037 | C (6) | −0.037 | C (9) | 0.150 | C (12) | 0.142 | C (15) | 0.139 | | | | VIII | O () | −0.229 | O () | −0.342 | O (5) | −0.342 | C (7) | 0.010 | C (9) | 0.139 | C (11) | −0.022 | | C () | 0.130 | C (4) | 0.149 | C (6) | 0.021 | C (8) | 0.139 | C (10) | 0.004 | | | | IX | O () | −0.354 | C () | 0.264 | C (5) | 0.149 | C (7) | 0.054 | C (9) | 0.139 | C (11) | 0.004 | | O () | −0.191 | O (4) | −0.342 | O (6) | −0.342 | C (8) | 0.013 | C (10) | 0.139 | C (12) | −0.019 | | X | O () | −0.191 | C (4) | 0.266 | O (7) | −0.342 | C (10) | 0.139 | C (13) | −0.019 | | | | C () | 0.040 | O (5) | −0.342 | C (8) | 0.054 | C (11) | 0.139 | | | | | | O () | −0.346 | C (6) | 0.149 | C (9) | 0.013 | C (12) | 0.004 | | | | | | XI | C () | 0.040 | C (4) | 0.259 | C (7) | 0.149 | C (10) | 0.007 | C (13) | 0.004 | | | | O () | −0.191 | C (5) | 0.017 | O (8) | −0.342 | C (11) | 0.139 | C (14) | −0.025 | | | | O () | −0.346 | O (6) | −0.342 | C (9) | −0.008 | C (12) | 0.139 | | | | | | XII | N () | −0.327 | C () | −0.034 | C (5) | 0.149 | C (7) | −0.012 | C (9) | 0.139 | C (11) | 0.004 | | C () | −0.007 | O (4) | −0.342 | O (6) | −0.342 | C (8) | 0.007 | C (10) | 0.139 | C (12) | −0.025 |
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