In silico design of hydrazone antioxidants and analysis of their free radical-scavenging mechanism by thermodynamic studies

Beni-Suef University Journal of Basic and Applied Sciences

Table 4 The reaction Gibbs free energy (∆_rG in kJ/mol) of scavenging CH₃OO· radical by hydrazone antioxidants at the B3LYP/6-311G* level in a vacuum

Comp No	HAT	SET-PT		SPLET
Comp No	∆ _r G _BDE	∆ _r G _AIP	∆ _r G _PDE	∆ _r G _PA	∆ _r G _ETE
MHD 017 2-OH	27.817	524.625	− 496.808	− 206.821	234.638
MHD 017 4-NH	39.396	530.847	− 491.452	− 196.871	236.266
MHD 017 8-NH	59.454	542.137	− 482.682	− 186.395	245.849
MHD 017 10-OH	− 63.078	477.760	− 540.837	− 242.423	179.345
MHD 017 11-NH	1.0371	516.328	− 515.291	− 242.475	243.513
MHD 017 12-OH	− 40.105	489.679	− 529.784	− 219.214	179.109
MHD 017 13-NH	4.6865	489.732	− 485.045	− 60.187	64.8735
MHD 017 14-OH	52.523	472.561	− 420.038	− 196.634	249.157
MHD 021 2-OH	23.590	509.082	− 485.492	− 191.278	214.868
MHD 021 4-NH	36.271	515.462	− 479.191	− 182.246	218.518
MHD 021 8-NH	48.874	471.590	− 422.716	− 178.439	227.313
MHD 021 10-OH	− 21.175	448.275	− 469.450	− 244.392	223.217
MHD 021 12-NH	54.492	535.678	− 481.186	− 127.426	181.918
MHD 021 14-NH	70.403	436.356	− 365.953	− 73.9446	144.347
MHD 022 2-OH	28.342	528.563	− 500.221	− 211.468	239.811
MHD 022 4-NH	39.264	536.151	− 496.886	− 202.332	241.596
MHD 022 8-NH	45.933	514.727	− 468.793	− 224.176	270.109
MHD 022 10-OH	− 11.408	478.784	− 490.191	− 286.505	275.097
MHD 022 12-OH	23.012	686.329	− 663.317	− 237.198	260.211
MHD 022 14-SH	− 10.673	477.655	− 488.327	− 314.808	304.135