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˚ | −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˚ | −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 |