Table 9. Electronic parameters of the synthesized compound (4a–4n).

Entry	E (a.u.)	E HOMO (eV)	E LUMO (eV)	I (eV)	A (eV)	E g (eV)	Dipole moment (debye)
4a	−1584.72	−4.10	−2.88	4.10	2.88	3.22	4.3933
4b	−1841.82	−5.81	−2.74	5.81	2.74	3.05	5.3810
4c	−1421.54	−5.41	−2.47	5.41	2.47	2.94	4.0941
4d	−1494.75	−5.43	−2.44	5.43	2.44	2.79	7.5059
4e	−1535.87	−5.57	−2.70	5.57	2.70	2.87	5.8847
4f	−1719.24	−5.93	−2.80	5.93	2.80	3.13	5.5299
4g	−1794.48	−5.87	−2.78	5.87	2.78	3.09	5.4229
4h	−3953.33	−5.80	−2.74	5.80	2.74	3.04	5.3859
4i	−1382.22	−5.49	−2.49	5.49	2.49	3.00	5.8882
4j	−2301.41	−5.93	−2.83	5.93	2.83	3.1	4.0109
4k	−1457.44	−5.49	−2.48	5.49	2.48	2.81	4.9547
4l	−1474.44	−403	−2.84	4.03	2.84	3.17	4.2818
4m	−1841.82	−5.84	−2.74	5.84	2.74	3.10	4.9542
4n	−1457.44	−5.44	−2.45	5.44	2.45	2.99	4.8454