Research Article
Theoretical Study of Chloro-N-(4-methoxybenzylidene)aniline Derivatives as Corrosion Inhibitors for Zinc in Hydrochloric Acid
Table 3
Calculated natural charges, Fukui functions, and local softness indices for the schiff base (4-CNMBA).
| Atom | | | | | | | | |
| 1 | C | −0.2196 | −0.14569 | −0.04264 | 0.07391 | −0.17696 | −0.05153 | 0.035735 | −0.08556 | 2 | C | −0.24488 | −0.13166 | −0.13084 | 0.11322 | −0.11404 | −0.00041 | 0.054742 | −0.05514 | 3 | C | −0.06522 | −0.12044 | 0.08584 | −0.05522 | −0.15106 | −0.10314 | −0.0267 | −0.07304 | 4 | C | −0.24402 | −0.11844 | −0.11751 | 0.12558 | −0.12651 | −0.00047 | 0.060718 | −0.06117 | 5 | C | −0.24886 | −0.17656 | −0.06871 | 0.0723 | −0.18015 | −0.05393 | 0.034957 | −0.0871 | 6 | C | 0.12038 | 0.03884 | 0.11527 | −0.08154 | 0.00511 | −0.03822 | −0.03942 | 0.002471 | 7 | N | −0.45311 | −0.35283 | −0.09553 | 0.10028 | −0.35758 | −0.12865 | 0.048485 | −0.17289 | 8 | C | 0.11904 | −0.15754 | 0.05276 | −0.27658 | 0.06628 | −0.10515 | −0.13373 | 0.032046 | 9 | C | −0.15354 | −0.07595 | 0.01912 | 0.07759 | −0.17266 | −0.04754 | 0.037515 | −0.08348 | 10 | C | −0.1888 | −0.14648 | −0.09176 | 0.04232 | −0.09704 | −0.02736 | 0.020462 | −0.04692 | 11 | C | −0.27749 | −0.13428 | −0.09148 | 0.14321 | −0.18601 | −0.0214 | 0.069242 | −0.08994 | 12 | C | 0.33473 | 0.03742 | 0.2429 | −0.29731 | 0.09183 | −0.10274 | −0.14375 | 0.0444 | 13 | C | −0.3188 | −0.12951 | −0.1354 | 0.18929 | −0.1834 | 0.002945 | 0.091522 | −0.08867 | 14 | C | −0.16776 | −0.21797 | −0.05563 | −0.05021 | −0.11213 | −0.08117 | −0.02428 | −0.05421 | 15 | Cl | −0.00453 | −0.03752 | 0.09301 | −0.03299 | −0.09754 | −0.06527 | −0.01595 | −0.04716 | 16 | O | −0.5322 | −0.29037 | −0.17715 | 0.24183 | −0.35505 | −0.05661 | 0.116925 | −0.17167 | 17 | C | −0.32732 | −0.15824 | −0.17362 | 0.16908 | −0.1537 | 0.00769 | 0.08175 | −0.07431 |
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