Physical descriptors of compounds 3, 4, 5a–d and 6.

No.	(ET) (a.u)	Dipole moment	E HOMO (eV)	E LUMO (eV)	ΔE (eV)	χ (eV)	η (eV)	S (eV)−1	P i (eV)	ω (eV)
3 (E)	−876.69	11.6960	−5.7668	−1.8781	3.8887	3.8225	1.9443	0.5143	−3.8225	3.7573
3 (Z)	−876.68	8.5526	−5.8926	−1.7151	4.1774	3.8038	2.0887	0.4787	−3.8038	3.4636
4	−1161.87	7.5834	−5.6868	−2.616	3.0707	4.1514	1.5353	0.6512	−4.1514	5.6125
5a	−1200.26	6.2518	−5.5043	−1.9246	3.5796	3.7144	1.7898	0.5587	−3.7144	3.8543
5b	−1353.90	6.2859	−5.4477	−1.7366	3.7110	3.5921	1.8555	0.5389	−3.5921	3.4770
5c	−1529.60	7.2529	−5.4936	−2.2062	3.2874	3.8499	1.6437	0.6083	−3.8499	4.5088
5d	−1721.22	7.6637	−5.6354	−1.7608	3.8746	3.6981	1.9373	0.5161	−3.6981	3.5297
6	−1421.57	8.3540	−6.4183	−3.6324	2.7859	5.0253	1.3929	0.7179	−5.0253	9.0650