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andyzhu木虫 (正式写手)
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【求助】求助Pi-Pi堆积作用的确认描述 已有2人参与
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Analysis of Short Ring-Interactions with Cg-Cg Distances < 6.0 Angstrom and Beta < 60.0Deg. ==================================================================================================================================== - Cg(I) = Plane number I (= ring number in () above) - Alpha = Dihedral Angle between Planes I and J (Deg) - Beta = Angle Cg(I)-->Cg(J) or Cg(I)-->Me vector and normal to plane I (Deg) - Gamma = Angle Cg(I)-->Cg(J) vector and normal to plane J (Deg) - Cg-Cg = Distance between ring Centroids (Ang.) - CgI_Perp = Perpendicular distance of Cg(I) on ring J (Ang.) - CgJ_Perp = Perpendicular distance of Cg(J) on ring I (Ang.) - Slippage = Distance between Cg(I) and Perpendicular Projection of Cg(J) on Ring I (Ang). - P,Q,R,S = J-Plane Parameters for Carth. Coord. (Xo, Yo, Zo) Cg(I) Res(I) Cg(J) [ ARU(J)] Cg-Cg Transformed J-Plane P, Q, R, S Alpha Beta Gamma CgI_Perp CgJ_Perp Slippage Cg(1) [ 1] -> Cg(2) [ 2766.01] 5.9361 -0.1301-0.6917-0.7103 -10.901456.084 58.70 3.89 5.9224 3.0841 Cg(1) [ 1] -> Cg(4) [ 2756.01] 5.2719 -0.8292-0.1831-0.5282 -12.1075 3.738 45.17 47.22 3.5808 3.7166 Cg(1) [ 1] -> Cg(6) [ 1555.01] 4.5603 0.1669 0.6172 0.7689 5.889852.442 52.19 85.54 -0.3544 -2.7958 Cg(1) [ 1] -> Cg(7) [ 2756.01] 4.6583 -0.8466-0.1662-0.5056 -12.1332 2.286 36.74 39.02 3.6193 3.7328 Cg(1) [ 1] -> Cg(15) [ 1555.02] 5.9269 0.0371 0.7407 0.6708 1.875262.302 41.54 67.46 2.2719 -4.4365 Cg(2) [ 1] -> Cg(1) [ 2766.01] 5.9361 -0.8533-0.1268-0.5057 -10.670156.084 3.89 58.70 3.0841 5.9224 Cg(2) [ 1] -> Cg(2) [ 2766.01] 5.8878 -0.1301-0.6917-0.7103 -10.9014 0 28.44 28.44 5.1772 5.1772 2.804 Cg(2) [ 1] -> Cg(3) [ 2766.01] 5.3611 -0.8679-0.1312-0.4790 -10.621957.047 24.70 55.45 3.0406 4.8708 Cg(2) [ 1] -> Cg(4) [ 1555.01] 4.7355 0.8292 0.1831 0.5282 8.453452.431 56.40 80.84 -0.7539 -2.6208 Cg(2) [ 1] -> Cg(15) [ 1555.02] 4.1377 0.0371 0.7407 0.6708 1.8752 6.440 31.49 37.68 3.2747 -3.5282 Cg(3) [ 1] -> Cg(2) [ 2766.01] 5.3611 -0.1301-0.6917-0.7103 -10.901457.047 55.45 24.70 4.8708 3.0406 Cg(3) [ 1] -> Cg(3) [ 2656.01] 5.6121 -0.8679-0.1312-0.4790 -3.8660 0 34.94 34.94 -4.6005 -4.6005 3.214 Cg(3) [ 1] -> Cg(4) [ 2756.01] 4.7348 -0.8292-0.1831-0.5282 -12.1075 4.661 39.02 42.49 3.4916 3.6785 Cg(3) [ 1] -> Cg(6) [ 1555.01] 5.2553 0.1669 0.6172 0.7689 5.889853.546 58.45 81.29 0.7956 -2.7495 Cg(3) [ 1] -> Cg(7) [ 2656.01] 5.2627 -0.8466-0.1662-0.5056 -3.9124 2.796 27.71 28.33 -4.6324 -4.6593 Cg(3) [ 1] -> Cg(7) [ 2756.01] 5.2172 -0.8466-0.1662-0.5056 -12.1332 2.796 43.75 46.54 3.5884 3.7685 Cg(3) [ 1] -> Cg(8) [ 2766.01] 5.0610 -0.1612-0.6184-0.7692 -11.413553.878 36.25 19.93 4.7578 4.0817 Cg(4) [ 1] -> Cg(1) [ 2756.01] 5.2719 -0.8533-0.1268-0.5057 -12.3391 3.738 47.22 45.17 3.7166 3.5808 Cg(4) [ 1] -> Cg(3) [ 2756.01] 4.7348 -0.8679-0.1312-0.4790 -12.2938 4.661 42.49 39.02 3.6785 3.4916 Cg(4) [ 1] -> Cg(4) [ 2756.01] 5.3040 -0.8292-0.1831-0.5282 -12.1075 0 46.45 46.45 3.6541 3.6541 3.845 Cg(4) [ 1] -> Cg(7) [ 2756.01] 3.9941 -0.8466-0.1662-0.5056 -12.1332 1.904 24.80 25.08 3.6176 3.6257 Cg(4) [ 1] -> Cg(15) [ 2655.02] 5.2994 -0.0371-0.7407-0.6708 1.515358.624 31.23 46.34 -3.6588 -4.5314 Cg(5) [ 1] -> Cg(3) [ 2766.01] 4.8820 -0.8679-0.1312-0.4790 -10.621952.674 12.73 63.63 2.1682 4.7621 Cg(5) [ 1] -> Cg(15) [ 1555.02] 4.5907 0.0371 0.7407 0.6708 1.875212.379 36.54 44.82 3.2562 -3.6882 Cg(6) [ 1] -> Cg(15) [ 1555.02] 3.9688 0.0371 0.7407 0.6708 1.875211.726 22.97 26.80 3.5426 -3.6540 Cg(7) [ 1] -> Cg(1) [ 2756.01] 4.6583 -0.8533-0.1268-0.5057 -12.3391 2.286 39.02 36.74 3.7328 3.6193 Cg(7) [ 1] -> Cg(3) [ 2656.01] 5.2627 -0.8679-0.1312-0.4790 -3.8660 2.796 28.33 27.71 -4.6593 -4.6324 Cg(7) [ 1] -> Cg(3) [ 2756.01] 5.2172 -0.8679-0.1312-0.4790 -12.2938 2.796 46.54 43.75 3.7685 3.5884 Cg(7) [ 1] -> Cg(4) [ 2756.01] 3.9941 -0.8292-0.1831-0.5282 -12.1075 1.904 25.08 24.80 3.6257 3.6176 Cg(7) [ 1] -> Cg(7) [ 2656.01] 5.9536 -0.8466-0.1662-0.5056 -3.9124 0 39.80 39.80 -4.5740 -4.5740 3.811 Cg(7) [ 1] -> Cg(7) [ 2756.01] 3.9171 -0.8466-0.1662-0.5056 -12.1332 0 21.41 21.41 3.6468 3.6468 1.430 Cg(8) [ 1] -> Cg(3) [ 2766.01] 5.0610 -0.8679-0.1312-0.4790 -10.621953.878 19.93 36.25 4.0817 4.7578 Cg(8) [ 1] -> Cg(4) [ 1565.01] 5.8041 0.8292 0.1831 0.5282 7.523249.220 40.95 81.97 -0.8111 4.3839 Cg(8) [ 1] -> Cg(15) [ 1555.02] 3.7565 0.0371 0.7407 0.6708 1.875211.489 13.57 14.33 3.6397 -3.6517 "d in P-1 " PLATON-GEOMETRY Page 68 ==================================================================================================================================== Cg(15) [ 2] -> Cg(2) [ 1555.01] 4.1377 0.1301 0.6917 0.7103 5.7243 6.440 37.68 31.49 -3.5282 3.2747 Cg(15) [ 2] -> Cg(4) [ 2655.01] 5.2994 -0.8292-0.1831-0.5282 0.402358.624 46.34 31.23 -4.5314 -3.6588 Cg(15) [ 2] -> Cg(5) [ 1555.01] 4.5907 0.1819 0.6140 0.7680 5.981512.379 44.82 36.54 -3.6882 3.2562 Cg(15) [ 2] -> Cg(6) [ 1555.01] 3.9688 0.1669 0.6172 0.7689 5.889811.726 26.80 22.97 -3.6540 3.5426 Cg(15) [ 2] -> Cg(8) [ 1555.01] 3.7565 0.1612 0.6184 0.7692 5.865311.489 14.33 13.57 -3.6517 3.6397 Cg(15) [ 2] -> Cg(15) [ 2655.02] 4.1100 -0.0371-0.7407-0.6708 1.5153 0 34.42 34.42 -3.3905 -3.3905 2.323 ---------- -------------------------------------------- Min or Max 3.756 0.00 3.89 85.54 -4.659 -4.659 [ 2766] = 2-X,1-Y,1-Z [ 2756] = 2-X,-Y,1-Z [ 1555] = X,Y,Z [ 1555] = X,Y,Z [ 2656] = 1-X,-Y,1-Z [ 2655] = 1-X,-Y,-Z [ 1565] = X,1+Y,Z [ 2655] = 1-X,-Y,-Z "d in P-1 " PLATON-GEOMETRY Page 69 求助各位高手，我有一结构用Platon算出Pi-Pi堆积作用如上，但不知道如何确认哪些是Pi-Pi堆积，陈晓明单晶结构解析上说距离在3.3-3.7A,是不是指两个芳香环的中心距离Cg-Cg？那我这里面好像就没有pi-pi堆积了啊？怎么回事啊！请高人指点！！ |
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3楼2010-04-15 08:40:44
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2楼2010-04-15 00:21:20
