Stacked Models

Dihedral Angles (φ)

Mulliken Charges of Stacked Phenol-Diphenol system

−OH of Ring of phenol

−OH of Ring of diphenol

O

H

O

H

O

H

−OH same direction

−0.1971

0.2646

−0.2310

0.2668

−0.2173

0.2635

60˚

−0.1850

0.2603

−0.2305

0.2689

−0.2125

0.2629

−OH opposite direction

−0.2049

0.2724

−0.2267

0.2736

−0.2178

0.2638

60˚

−0.2187

0.2719

−0.2273

0.2655

−0.2061

0.2584