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

Table 2

Bond critical point parameters of intermolecular hydrogen bonds: electron density, Laplacian of the electron density, and hydrogen bond strength (kJ/mol) (calculated from B3LYP/6-311++G(d,p) wave function in gas phase) for anthraquinone and its derivatives.

Species	BCP parameters
	(au)	(au)	(kJ/mol)	(kJ/mol)	(kJ/mol)		(kJ/mol)
O6-H…O2
B2	0.0493	0.1483	−3.342	100.662	−104.003	0.96	52.001
C2	0.0459	0.1412	−1.060	93.737	−94.797	0.98	47.398
D2	0.0485	0.1464	−2.793	98.896	−101.690	0.97	50.845
E2	0.0450	0.1381	−0.692	91.347	−92.039	0.99	46.019
F2	0.0436	0.1347	0.006	88.417	−88.410	1.00	44.205
G2	0.0462	0.1416	−1.198	94.155	−95.353	0.98	47.676
J2	0.0438	0.1343	−0.2285	88.389	−88.617	0.99	44.308
L2	0.0466	0.1417	−1.604	94.631	−96.236	0.98	48.118
O10-H…O2
B2	0.0437	0.1354	0.0223	88.841	−88.819	1.00	44.409
C2	0.0437	0.1357	0.004	89.048	−89.043	1.00	44.521
D2	0.0444	0.1374	−0.2651	90.438	−90.703	0.99	45.351
E2	0.0441	0.1360	−0.2090	89.449	−89.658	0.99	44.829
F2	0.0449	0.138	−0.6448	91.163	−91.808	0.99	45.904
G2	0.0435	0.1347	0.0690	88.337	−88.2681	1.00	44.135
J2	0.0439	0.1346	−31.8172	88.694	−89.0122	0.99	44.506
L2	0.0466	0.1417	−1.611	94.648	−96.2600	0.98	48.130