Table 3.

The PBE0/def2-svpd calculated FMO energies: electronic chemical potential (μ), chemical hardness (η), electrophilicity (ω), and nucleophilicity (N), in eV, for nitrile imines 5a, j-l, and 5-methilidene-3-phenylhydantoin 6.

Compound	R1	R2	HOMO	LUMO	μ	η	ω	N
6 (gas)	-	-	−6.94	−1.72	−4.33	5.21	1.80	2.77
5a (gas)	Cl	H	−5.63	−1.90	−3.77	3.74	1.90	4.08
5j (gas)	CF3	H	−5.83	−2.20	−4.01	3.63	2.22	3.98
5k (gas)	NO2	H	−6.07	−3.09	−4.58	2.98	3.52	3.64
5l (gas)	H	NO2	−6.19	−2.51	−4.35	3.68	2.57	3.52
6 (CH2Cl2)	-	-	−7.20	−1.88	−4.54	5.32	1.94	2.52
5a (CH2Cl2)	Cl	H	−5.67	−1.79	−3.73	3.88	1.80	3.69
5j (CH2Cl2)	CF3	H	−5.79	−2.03	−3.91	3.75	2.04	3.93
5k (CH2Cl2)	NO2	H	−5.93	−3.09	−4.51	2.85	3.57	3.79
5l (CH2Cl2)	H	NO2	−6.11	−2.64	−4.37	3.47	2.76	3.61