Table 1.
Some molecular information about modeled azo-derivatives
| Compound | 1 | 2 | 3 | 4 |
|---|---|---|---|---|
| Empirical formula | C16H11N3O2 | C23H16N4O3 | C21H14N4O4 | C21H14N4O4 |
| Molecular mass, (a.m.u.) | 277.28 | 396.40 | 386.37 | 386.37 |
| Number of electrons (valence electrons + lone pairs) | 102 | 146 | 142 | 142 |
| Number of double occupied molecular orbitals (OMO) | 51 | 73 | 71 | 71 |
| Number of unoccupied (virtual) molecular orbitals (UMO) | 44 | 63 | 59 | 59 |
| Number of total molecular orbitals (OMO+UMO) | 95 | 136 | 130 | 130 |
| Polarizability, (Å3) | 30.05 | 42.98 | 39.78 | 39.78 |
| Refractivity, (Å3) | 82.34 | 115.60 | 109.35 | 109.35 |
| Log P | 3.57 | 4.34 | 3.27 | 3.27 |