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Table 1 Some molecular information about modeled azo-derivatives

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