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˚ | −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˚ | −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 |