From: Molecular structure and modeling studies of azobenzene derivatives containing maleimide groups
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 |