Table 4.

The energies of the frontier orbitals HOMO, LUMO, the HOMO−LUMO gap, and the enthalpy of the compounds 5a–l.

Compound	Frontier Orbitals (eV)			Enthalpy (Ha)
	EHOMO	ELUMO	Egap
5a	−5.83	−2.3	3.53	−1691.18
5b	−6.24	−1.97	4.27	−1691.19
5c	−4.67	−2.21	2.46	−1805.25
5d	−6.20	−1.84	4.36	−1691.19
5e	−5.84	−1.82	4.02	−1805.68
5f	−6.29	−1.93	4.36	−1766.38
5g	−6.28	−2.01	4.27	−4264.48
5h	−5.76	−1.80	3.96	−1844.96
5i	−5.87	−1.75	4.12	−1844.97
5j	−5.66	−1.83	3.83	−1920.16
5k	−6.01	−1.74	4.27	−1766.40
5l	−5.90	−1.89	4.01	−1766.40