Stacked Models

Dihedral Angles (φ)

Interaction Energies (kcal/mol)

−OH same side

−OH opposite side

Phenol-Phenol Stacking

−3.6292

−4.7468

60˚

−4.4238

−3.3999

120˚

−3.9786

−3.8103

180˚

−4.5439

−4.0456

Diphenol-Diphenol Stacking

−3.8986

−6.9298

60˚

−5.3295

−5.2118

Phenol-Diphenol Stacking

−4.3055

−12.3070

60˚

−5.1123

−4.8308