Table 3.

Molecular properties of the compounds 3–6.

molecular properties	3	4	5	6
molecular weight (amu)	374.307	402.361	436.378	466.404
dipole moment (Debye)	3.4	3.4	2.43	2.4
EHOMO (eV)	−10.57	−10.44	−9.41	−8.83
ELUMO (eV)	0.82	0.72	0.25	0.19
volume (Å3)	363.78	401.16	430	455.41
PSA (Å2)	71.532	73.573	70.905	74.198
hardness (η)	5.69	5.58	4.83	4.51
softness (S)	0.1756	0.1792	0.207	0.2217