Stacked Models

Dihedral Angles (φ)

Mulliken Charges (kcal/mol)

Unstacked Phenol

Stacked Phenol

−OH of Ring1

−OH of Ring2

O

H

O

H

O

H

−OH Same direction

0˚

−0.2370

0.2650

−0.2094

0.2726

−0.2105

0.2669

60˚

−0.2370

0.2650

−0.2240

0.2698

−0.2095

0.2681

120˚

−0.2370

0.2650

−0.2190

0.2683

−0.2168

0.2720

180˚

−0.2370

0.2650

−0.2030

0.2598

−0.2022

0.2596

−OH opposite direction

0˚

−0.2370

0.2650

−0.2135

0.2711

−0.1950

0.2659

60˚

−0.2370

0.2650

−0.2198

0.2678

−0.1896

0.2577

120˚

−0.2370

0.2650

−0.2060

0.2616

−0.2049

0.2608

180˚

−0.2370

0.2650

−0.1957

0.2608

−0.1942

0.2591