Stacked Models

Dihedral Angles (φ)

Mulliken Charges of Stacked Diphenol

−OH of Ring1

−OH of Ring2

O

H

O

H

O

H

O

H

−OH same direction

−0.2113

0.2632

−0.2094

0.2661

−0.2010

0.2635

−0.2302

0.2665

60˚

−0.2236

0.2686

−0.2194

0.2690

−0.2281

0.2722

−0.2307

0.2671

−OH opposite direction

−0.2269

0.2749

−0.2175

0.2720

−0.2178

0.2722

−0.2266

0.2748

60˚

−0.2289

0.2674

−0.2035

0.2611

−0.2272

0.2701

−0.2168

0.2690