Table 7 Net charges of atoms related to azo group and adjacent carbons (C-N=N-C) computed by semi-empirical methods for 1–4
From: Molecular structure and modeling studies of azobenzene derivatives containing maleimide groups
Compound | C (sp2) | N | N | C (sp2) | |
|---|---|---|---|---|---|
(E)-1 | AM1 | -0.0653 | -0.0662 | -0.0723 | -0.0482 |
PM3 | -0.1006 | -0.0192 | -0.0249 | -0.0834 | |
(Z)-1 | AM1 | -0.1206 | 0.0061 | 0.0031 | -0.1091 |
PM3 | -0.1063 | 0.0334 | 0.0386 | -0.1177 | |
(E)-2 | AM1 | -0.0806 | -0.0654 | -0.0757 | -0.0458 |
PM3 | -0.1082 | -0.0180 | -0.0263 | -0.0810 | |
(Z)-2 | AM1 | -0.1441 | 0.0102 | -0.0040 | -0.0996 |
PM3 | -0.1274 | 0.0347 | 0.0350 | -0.1090 | |
(E)-3 | AM1 | -0.0523 | -0.0675 | -0.0524 | -0.0519 |
PM3 | -0.0859 | -0.0351 | -0.0008 | -0.0905 | |
(Z)-3 | AM1 | -0.1122 | 0.0006 | 0.0187 | -0.1148 |
PM3 | -0.1062 | 0.0077 | 0.0542 | -0.1297 | |
(E)-4 | AM1 | -0.0609 | -0.0635 | -0.0583 | -0.0465 |
PM3 | -0.0745 | -0.0347 | 0.0083 | -0.0812 | |
(Z)-4 | AM1 | -0.1120 | 0.0035 | 0.0197 | -0.1090 |
PM3 | -0.1059 | 0.0074 | 0.0574 | -0.1224 | |