Table 2.

Main geometrical and energetic parameters of the studied flavonoids in gas phase calculated at B3LYP/6-311++G** theoretical level. Atom numbering as in Figure 1. Interatomic distances, r, in Å; dihedral angles, τ, in deg; energy, E, in a.u.; dipole moment, μ, in D.

Comp.	r(C4=O)	r(3-OH)	r(5-OH)	r(7-OH)	r(3′-OH)	r(4′-OH)	r(5′-OH)	τ(1-2-1′-2′)	E	μ
–	1.227	–	–	–	–	–	–	21.59	−728.241463	4.51
I	1.247	–	0.989	0.965	–	–	–	21.05	−878.741762	3.85
II	1.247	–	0.989	0.965	0.965	–	–	19.62	−953.983707	4.58
III	1.248	–	0.990	0.965	–	0.965	–	17.20	−953.985249	3.78
IV	1.247	–	0.990	0.965	–	–	0.965	22.37	−953.983761	2.52
V	1.248	–	0.990	0.965	0.967	0.964	–	18.23	−1029.228473	4.90
VI	1.247	–	0.990	0.965	0.965	–	0.965	21.14	−1029.226225	3.19
VII	1.248	–	0.990	0.965	–	0.968	0.964	16.02	−1029.228953	2.46
VIII	1.248	–	0.990	0.965	0.968	0.967	0.964	18.27	−1104.472305	3.63
IX	1.256	0.977	0.984	0.965	–	–	–	0.00	−954.014931	2.29
X	1.256	0.977	0.984	0.965	0.965	–	–	0.60	−1029.228052	2.45
XI	1.257	0.977	0.985	0.965	–	0.965	–	0.00	−1029.230044	1.66
XII	1.256	0.978	0.984	0.965	–	–	0.965	0.00	−1029.229193	1.67
XIII	1.257	0.977	0.985	0.965	0.967	0.964	–	0.00	−1104.473337	2.71
XIV	1.256	0.978	0.984	0.965	0.965	–	0.965	0.00	−1104.471657	1.06
XV	1.257	0.977	0.985	0.965	–	0.968	0.964	0.00	−1104.474897	0.18
XVI	1.257	0.978	0.985	0.965	0.967	0.967	0.964	0.00	−1179.718130	1.50