Journal of Chemistry

Research Article

A DFT Analysis on Antioxidant and Antiradical Activities from Anthraquinones Isolated from the Cameroonian Flora

Table 4

Ionization potential (IP in eV), electron affinity (A in eV), global hardness (η in eV), global softness (S in eV), and electrophilicity index (ω in eV) calculated at B3LYP/6-311++G(d,p) level in vacuum and water.


Molecule				η	χ	s	ω

Gas
A	A₁	6.788	3.256	1.766	5.022	0.283	6.731
A	A₁₁	6.696	3.442	1.627	5.069	0.307	6.689
B	B₀	5.816	2.578	1.619	4.197	0.309	6.131
B	B₁	5.890	3.010	1.440	4.450	0.347	6.661
C	C₀	6.440	2.727	1.857	4.584	0.269	6.504
	C₁	6.386	3.131	1.628	4.759	0.307	6.544
	C₂	6.576	3.395	1.591	4.985	0.314	6.657
D	D₀	6.354	2.674	1.840	4.514	0.272	6.612
	D₂	6.574	3.243	1.666	4.909	0.300	6.663
	D₁	6.382	3.011	1.685	4.696	0.297	6.631
	D₁₁	6.395	2.951	1.722	4.673	0.290	6.628
E	E₀	6.290	2.646	1.822	4.468	0.274	6.490
E	E₂	6.470	3.150	1.660	4.810	0.301	6.533
F	F₀	6.653	3.311	1.671	4.982	0.299	6.402
	F₁	6.465	3.053	1.706	4.759	0.293	6.434
	F₂	—	—	—	—	—	—
G	G₀	6.383	2.655	1.864	4.519	0.268	6.392
	G₁	6.388	2.947	1.720	4.667	0.290	6.399
	G₁₁	6.335	3.037	1.649	4.686	0.303	6.803
	G₂	6.527	5.739	0.394	6.133	1.268	6.421
H	H₀	6.350	2.894	1.728	4.622	0.289	6.408
H	H₁	6.791	3.321	1.735	5.056	0.288	6.409
J	J₀	—	—	—	—	—	—
	J₁	—	—	—	—	—	—
	J₁₁	—	—	—	—	—	—
	J₂	—	—	—	—	—	—
K	K₀	—	—	—	—	—	—
L	L₀	—	—	—	—	—	—
	L₁	—	—	—	—	—	—
	L₁₁	—	—	—	—	—	—
	L₂	—	—	—	—	—	—
M	M₀	6.293	2.719	1.787	4.506	0.280	6.425
M	M₁	6.397	3.029	1.684	3.029	0.297	6.417
N	N₀	6.329	0.099	1.819	4.511	0.275	6.455
N	N₁	6.364	2.976	1.694	4.670	0.295	6.468
O	O₀	6.489	4.013	1.238	5.251	0.404	6.487
O	O₁	6.607	3.178	1.714	4.892	0.292	6.620
P	P₀	6.431	2.767	1.832	4.599	0.273	6.625
Q	Q₀	—	—	—	—	—	—
Q	Q₁	—	—	—	—	—	—
R	R₀	6.745	3.176	1.784	4.961	0.280	6.547
	R₁	6.776	3.446	1.665	5.111	0.300	6.536
	R₁	6.600	2.943	1.828	4.772	0.273	6.541
S	S₀	—	—	—	—	—	—

Water
A	A₁	6.731	3.340	1.695	5.034	0.295	0.275
A	A₁₁	6.689	3.460	1.614	5.075	0.310	0.293
B	B₀	—	—	—	—	—	—
B	B₁	6.131	3.228	1.453	4.680	0.344	0.277
C	C₀	6.661	3.057	1.801	4.860	0.277	0.241
	C₁	6.504	3.285	1.608	4.895	0.311	0.271
	C₂	6.544	3.433	1.556	4.988	0.321	0.294
D	D₀	—	—	—	—	—	—
	D₂	—	—	—	—	—	—
	D₁	—	—	—	—	—	—
	D₁₁	—	—	—	—	—	—
E	E₀	—	—	—	—	—	—
E	E₂	—	—	—	—	—	—
F	F₀	6.657	3.069	1.793	4.863	0.279	0.242
	F₁	6.612	3.220	1.695	4.917	0.295	0.262
	F₂	6.663	3.358	1.652	5.010	0.303	0.279
G	G₀	6.631	3.012	1.810	4.822	0.276	0.236
	G₁	6.628	3.209	1.709	4.920	0.292	0.260
	G₁₁	6.490	3.228	1.630	4.860	0.307	0.266
	G₂	6.533	3.371	1.581	4.952	0.316	0.285
H	H₀	—	—	—	—	—	—
H	H₁	—	—	—	—	—	—
J	J₀	6.402	3.080	1.660	4.740	0.301	0.249
	J₁	6.434	3.265	1.584	4.849	0.316	0.273
	J₁₁	6.392	3.272	1.559	4.833	0.321	0.275
	J₂	6.399	3.421	1.488	4.909	0.336	0.297
K	K₀	6.803	3.198	1.801	5.001	0.277	0.2545
L	L₀	6.421	3.111	1.654	4.765	0.302	0.252
	L₁	6.408	3.301	1.554	4.855	0.322	0.279
	L₁₁	6.409	3.301	1.554	4.855	0.322	0.279
	L₂	6.425	3.454	1.486	4.939	0.337	0.302
M	M₀	6.417	2.953	1.733	4.686	0.289	0.233
M	M₁	6.455	3.161	1.646	4.808	0.304	0.258
N	N₀	6.468	2.993	1.739	4.729	0.288	0.236
N	N₁	6.487	3.183	1.652	4.835	0.303	0.260
O	O₀	6.620	3.232	1.695	4.925	0.295	0.263
O	O₁	6.625	3.247	1.690	4.936	0.296	0.265
P	P₀	6.547	3.043	1.752	4.795	0.285	0.241
Q	Q₀	6.536	3.020	1.758	4.778	0.284	0.239
Q	Q₁	6.541	3.195	1.674	4.868	0.299	0.260
R	R₀	—	—	—	—	—	—
	R₁	6.729	3.427	1.652	5.078	0.303	0.287
	R₁	6.687	3.257	1.714	4.972	0.292	0.265
S	S₀	6.527	3.079	1.725	4.803	0.290	0.246