Research Article
Theoretical Study of Chloro-N-(4-methoxybenzylidene)aniline Derivatives as Corrosion Inhibitors for Zinc in Hydrochloric Acid
Table 5
Calculated natural charges, Fukui functions, and local softness indices for the schiff base (2-CNMBA).
| Atom | | | | | | | | |
| 1 | C | −0.25079 | −0.16365 | −0.08941 | 0.08714 | −0.16138 | 0.03712 | 0.041322 | −0.07653 | 2 | C | −0.23737 | −0.12167 | −0.10027 | 0.1157 | −0.1371 | 0.0107 | 0.054865 | −0.06501 | 3 | C | −0.24278 | −0.21169 | 0.0102 | 0.03109 | −0.25298 | 0.110945 | 0.014743 | −0.11996 | 4 | C | −0.24284 | −0.12075 | −0.1506 | 0.12209 | −0.09224 | −0.01493 | 0.057895 | −0.04374 | 5 | C | −0.0593 | −0.06755 | 0.05873 | −0.00825 | −0.11803 | 0.06314 | −0.00391 | −0.05597 | 6 | C | 0.11317 | 0.03661 | 0.10637 | −0.07656 | 0.0068 | 0.03488 | −0.0363 | 0.003225 | 7 | N | −0.44314 | −0.35471 | −0.07596 | 0.08843 | −0.36718 | 0.139375 | 0.041934 | −0.17412 | 8 | C | 0.12386 | −0.15875 | 0.04714 | −0.28261 | 0.07672 | 0.102945 | −0.13401 | 0.036381 | 9 | Cl | 0.01263 | −0.01662 | 0.07567 | −0.02925 | −0.06304 | 0.046145 | −0.01387 | −0.02989 | 10 | C | −0.155 | −0.07767 | 0.02588 | 0.07733 | −0.18088 | 0.051775 | 0.03667 | −0.08577 | 11 | C | −0.18812 | −0.14794 | −0.09464 | 0.04018 | −0.09348 | 0.02665 | 0.019053 | −0.04433 | 12 | C | −0.27813 | −0.13424 | −0.08709 | 0.14389 | −0.19104 | 0.023575 | 0.068233 | −0.09059 | 13 | C | 0.33556 | 0.03347 | 0.24292 | −0.30209 | 0.09264 | 0.104725 | −0.14325 | 0.04393 | 14 | C | −0.31875 | −0.12844 | −0.13326 | 0.19031 | −0.18549 | −0.00241 | 0.090245 | −0.08796 | 15 | C | −0.16547 | −0.21981 | −0.05762 | −0.05434 | −0.10785 | 0.081095 | −0.02577 | −0.05114 | 16 | O | −0.53224 | −0.29096 | −0.17334 | 0.24128 | −0.3589 | 0.05881 | 0.114415 | −0.17019 | 17 | C | −0.32738 | −0.15817 | −0.17402 | 0.16921 | −0.15336 | −0.00793 | 0.080239 | −0.07272 |
|
|