A DFT Study of Structural and Bonding Properties of Complexes Obtained from First-Row Transition Metal Chelation by 3-Alkyl-4-phenylacetylamino-4,5-dihydro-1H-1,2,4-triazol-5-one and Its Derivatives

Table 3

NBO charge (q/e) carried by the metal ion, the orbital frontier eigenvalues (eV), LUMO-HOMO gap ( in eV), and dipole moments (Debye) for ADPHT ligand-metal complexes in various media at B3LYP/Mixed I level.

	Q/e	(eV)	(eV)	(eV)	µ (Debye)		Q/e	(eV)	(eV)	(eV)	µ (Debye)
Gas phase
1a	1.23	−13.08	−12.42	0.66	6.50	6A	1.06	−9.23	−8.04	1.19	8.09
1b	1.22	−13.02	−12.27	0.75	6.41	6B	0.81	−9.25	−7.89	1.36	7.46
1c	1.22	−12.96	−12.19	0.77	6.95	6C	1.05	−9.23	−7.85	1.38	7.60
2a	1.05	−13.60	−12.70	0.90	1.79	7A	0.95	−9.63	−8.50	1.13	4.63
2b	1.05	−13.49	−12.59	0.99	1.89	7B	0.95	−9.58	−8.41	1.17	4.51
2c	1.04	−13.49	−12.50	0.99	2.52	7C	0.95	−9.57	−8.40	1.17	4.92
3a	0.92	−13.76	−12.85	0.91	7.87	8A	0.75	−10.65	−8.16	2.49	2.27
3b	0.92	−13.63	−12.70	0.93	7.09	8B	0.85	−9.78	−8.41	1.37	2.71
3c	0.92	−13.59	−12.63	0.96	6.93	8C	0.85	−9.75	−8.38	1.37	2.98
5a	1.61	−12.86	−12.17	0.69	7.92	10A	1.50	−9.05	−8.15	0.9	9.57
5b	1.62	−12.80	−12.04	0.76	7.98	10B	1.49	−9.05	−8.03	1.02	9.05
5c	1.61	−12.75	−11.98	0.77	8.58	10C	1.49	−9.03	−7.99	1.04	9.27
Water
1a	1.58	−7.21	−4.33	2.88	15.03	6A	1.41	−6.68	−3.39	3.29	15.17
1b	1.57	−7.20	−4.28	2.92	14.85	6B	1.37	−6.24	−3.52	2.72	12.45
1c	1.58	−7.21	−4.31	2.90	15.98	6C	0.90	−7.21	−4.31	2.9	15.98
2a	1.36	−7.28	−5.40	1.88	1.36	7A	1.41	−6.74	−4.47	2.27	12.93
2b	1.35	−7.29	−5.37	1.92	1.35	7B	1.37	−6.73	−4.42	2.31	12.14
2c	1.35	−7.30	−5.38	1.92	1.35	7C		−6.74	−4.41	2.33	12.93
3a	1.22	−7.67	−6.49	1.18	4.92	8A	1.25	−7.18	−4.73	2.45	3.64
3b	1.24	−7.48	−6.46	1.02	7.11	8B	1.25	−6.85	−−5.04	1.81	7.60
3c	1.24	−7.48	−6.46	1.02	7.79	8C	1.25	−6.84	−5.03	1.81	7.80
5a	1.61	−7.09	−2.22	4.87	17.97	10A	1.79	−6.50	−1.76	4.74	18.17
5b	1.62	−7.11	−2.30	4.81	17.56	10B
5c	1.61	−7.11	−2.29	4.82	18.40	10C	1.78	6.48	1.75	4.73	18.3
Benzene
1a	1.39	−9.58	−8.21	1.37	10.68	6A	1.10	−7.71	−5.63	2.08	10.03
1b	1.49	−9.59	−8.10	1.49	10.24	6B		−7.70	−5.64	2.06	10.7
1c	1.51	−9.60	−8.09	1.51	10.95	6C	1.22	−7.66	−5.62	2.04	11.00
2a	1.19	−9.90	−8.82	1.08	6.90	7A	1.09	7.84	6.45	1.39	8.57
2b	1.18	−9.87	−8.75	1.12	6.70	7B		−7.82	−6.37	2.04	8.29
2c	1.18	−9.83	−8.73	1.10	7.45	7C	1.08	−7.82	−6.36	1.46	8.77
3a	0.97	−10.37	−9.23	1.14	6.43	8A	0.38	−8.73	−6.24	2.49	2.67
3b	0.99	−10.32	−9.18	1.14	5.28	8B	0.42	−7.97	−6.52	1.45	5.51
3c	0.99	−10.29	−9.16	1.13	5.74	8C	0.88	−7.97	−6.51	1.46	5.65
5a						10A	1.65	−7.49	−5.04	2.45	13.39
5b	1.76	−9.44	−6.93	2.51	12.3	10B	1.64	−7.50	−4.97	2.53	12.79
5c	1.75	−9.44	−6.97	2.47	13.4	10C	1.76	−7.50	−5.00	2.50	13.21
DMF
1a	1.57	−7.28	−4.48	2.80	14.83	6A	—	—	—	—	—
1b	1.56	−7.28	−4.42	2.86	14.65	6B	1.40	−6.68	−3.45	3.23	14.10
1c	1.55	−7.28	−4.39	2.89	16.04	6C	1.47	−6.58	−3.37	3.21	15.57
2a	1.35	−7.36	−5.54	1.82	12.21	7A	1.24	−6.77	−4.55	2.22	12.78
2b	1.34	−7.37	−5.50	1.87	12.02	7B	1.24	−6.76	−4.50	2.26	11.99
2c	1.18	−7.37	−5.48	1.89	12.66	7C	1.24	−6.77	−4.49	2.28	12.75
3a	1.20	−7.81	−6.58	1.23	4.08	8A	0.80	−7.23	−4.77	2.46	3.60
3b	1.22	−7.61	−6.55	1.06	6.28	8B	0.93	−6.88	−5.08	1.8	7.54
3c	1.22	−7.59	−6.55	1.04	6.70	8C	0.92	−6.88	−5.08	1.8	7.73
5a	1.85	−7.16	−2.46	4.70	17.77	10A	1.79	−6.52	−1.91	4.61	18.18
5b	1.85	−7.18	−2.47	4.71	17.37	10B	1.85	−7.18	−2.47	4.71	17.37
5c	1.85	−7.18	−2.45	4.73	18.23	10C	1.78	6.52	1.88	4.64	18.11