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 2

Values (in kJ/mol) of metal binding energy (), metal binding enthalpy (), and metal binding free energy () for ADPHT ligand-metal complexes in various media used at B3LYP/Mixed I level.

		Fe^2+		Ni^2+		Cu^2+		Cu^+		Zn^2+
		1a	6A	2a	7A	3a	8A	4a	9A	5a	10A
	Gas	−1194	−2081	−1282	−2158	−1215	−2112	−309	−756	−904	−1752
	Water	−277	−435	−267	−443	−421	−642	−121	−211	−57	−177
	Benzene	−642	−1095	−681	−1172	−757	−1284	−201	−451	—	−819
	DMF	−287	−484	−280	−467	−432	−664	−124	−219	−62	−196
	Gas	−1196	−2083	−1285	−2160	−1218	−2114	−312	−759	−907	−1754
	Water	−279	−438	−270	−446	−424	−645	−124	−214	−59	−179
	benzene	−644	−1097	−683	−1174	−759	−1287	−204	−453	—	−821
	DMF	−289	−486	−282	−469	434	−666	−126	−222	−68	−198
	Gas	−1152	−2043	−1182	−2121	−274	−2072	−1242	−722	−864	−1714
	Water	−236	−396	−384	−405	−88	−605	−227	−180	−13	−140
	benzene	−598	−1058	−719	−1132	−165	−1245	−634	−416	—	−778
	DMF	−246	−446	−395	−428	−91	−629	−240	−187	−21	−159
		1b	6B	2b	7B	3b	8B	4b	9B	5b	10B
	Gas	−1219	−2093	−1304	−2169	−1231	−2063	−318	−758	−926	−1763
	Water	−274	−383	−269	−448	−422	−606	−119	−211	−56	−825
	Benzene	−653	−1138	−691	−1180	−764	−1241	−204	−452	−382	—
	DMF	−285	−459	−282	−471	−433	−628	−122	−219	−64	—
	Gas	−1222	−2095	−1307	−2171	−1233	−2066	−320	−760	−929	−1765
	Water	−277	−385	−272	−450	−425	−609	−121	−213	−58	—
	Benzene	−656	−1141	−694	−1183	−767	−1243	−207	−455	−385	−828
	DMF	−288	−461	−284	−474	−435	−630	−124	−222	−67	—
	Gas	−1177	−2053	−1199	−2130	−283	−2029	−1265	−721	−887	−1726
	Water	−233	−344	−382	−409	−85	−578	−228	−179	−15	—
	Benzene	−608	−1103	−728	−1144	−171	−1211	−647	−421	−334	−789
	DMF	−244	−414	−392	−427	−88	−595	−240	−182	−24	—
		1c	6C	2c	7C	3c	8C	4c	9C	5c	10C
	Gas	−1226	−2093	−1310	−2168	−1234	−2061	−317	−755	−933	−1764
	Water	−274	—	−264	−444	−417	−602	−114	−207	−53	−175
	Benzene	−655	−1140	−692	−1179	−761	−1239	−202	−451	−383	−825
	DMF	−282	−485	−281	−467	−427	−6024	−117	−215	−62	−194
	Gas	−1229	2096	−1312	−2170	−1237	−2063	−319	−757	−936	−1766
	Water	−277	—	−266	−446	−420	−604	−117	−210	−55	−177
	Benzene	−658	−1142	−695	−1181	−764	−1241	−204	−453	−385	−827
	DMF	−284	−487	−267	−470	−430	−629	−119	−218	−65	−197
	Gas	−1182	−2055	−1201	−2129	−280	−2027	−1268	−718	−893	−1728
	Water	−231	—	−376	−404	−76	−573	−219	−173	−14	−137
	Benzene	−608	−1103	−722	−1142	−163	−1209	−642	−416	−335	−790
	DMF	−240	−446	−385	−428	−79	−594	−239	−181	−22	−158