Table 6 The energies of HOMO and LUMO and global reactivity descriptors in eV calculated in the gas phase (Black) and water (Blue) at the B3LYP/6− 31G(d,p) level of theory.

N°	E_HOMO	E_LUMO	IP	EA	∆E	η	S	μ	χ	ω	Energy (au)
5a	− 6.12	− 1.99	6.12	1.99	4.13	2.07	0.24	− 4.06	4.06	3.98	− 1519.1560
5a	− 6.28	− 1.54	6.28	1.54	4.74	2.37	0.21	− 3.91	3.91	3.23	− 1519.1865
5b	− 6.04	− 1.63	6.04	1.63	4.41	2.21	0.22	− 3.84	3.84	3.34	− 1641.7079
5b	− 6.26	− 1.49	6.26	1.49	4.77	2.39	0.21	− 3.88	3.88	3.15	− 1641.7393
5c	− 5.96	− 2.97	5.96	2.97	2.99	1.50	0.33	− 4.47	4.47	6.66	− 1386.6105
5c	− 6.47	− 2.72	6.47	2.72	3.75	1.88	0.27	− 4.60	4.60	5.63	− 1386.6449
5d	− 5.99	− 1.44	5.99	1.44	4.55	2.28	0.22	− 3.72	3.72	3.03	− 4096.7768
5d	− 5.84	− 1.49	5.84	1.49	4.35	2.18	0.23	− 3.67	3.67	3.09	− 4096.8106
5e	− 6.10	− 1.77	6.10	1.77	4.33	2.17	0.23	− 3.94	3.94	3.58	− 3753.2239
5e	− 6.11	− 1.50	6.11	1.50	4.61	2.31	0.22	− 3.81	3.81	3.14	− 3753.2572

\(\mu = \frac{{E_{HOMO} + E_{LUMO} }}{2}; \,\eta = \frac{{E_{LUMO} - E_{HOMO} }}{2};\,\Delta E = E_{LUMO} - E_{HOMO} ; \,\omega = \frac{{\mu^{2} }}{2\eta },\,S = \frac{1}{2\eta }; \,\chi = - \frac{{E_{HOMO} + E_{LUMO} }}{2}\)

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