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adolff

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在线: 343.2小时
虫号: 291780
注册: 2006-10-29
性别: GG
专业: 天然有机化学

[求助] 请问该晶体是否存在π-π堆积和C-H...π作用

我近期培养了一个化合物的单晶，用platon导入它的cif文件计算该晶体的氢键、π-π堆积和C-H...π作用，得到如下结果：
Analysis of Potential Hydrogen Bonds and Schemes with d(D...A) < R(D)+R(A)+0.50, d(H...A) < R(H)+R(A)-0.12 Ang., D-H...A > 100.0 Deg
====================================================================================================================================
Note: - ARU codes in [] are with reference to the Coordinates printed above (Possibly transformed, when MOVE .NE. 1.555)
====================================================================================================================================

Nr Typ Res Donor --- H....Acceptor [ ARU  ]    D - H    H...A    D...A  D - H...A A..H..A* A'..H..A" Sum(XY,YZ)  Sum(XZ)
------------------------------------------------------------------------------------------------------------------------------------

1 Intra 1 C(5)  --H(5A)  ..O(1) [       ]    0.98    2.36 2.765(7)       104
2 Intra 1 C(8)  --H(8A)  ..O(2) [       ]    0.93    2.54 3.430(8)       161
3 Intra 2 C(34) --H(34A) ..O(4) [       ]    0.98    2.34 2.749(7)       104

:: No Classic Hydrogen Bonds Found

====================================================================================================================================
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(4)  [  2646.01] 5.000(4) -0.6146 0.7759-0.1419  -1.6744 80.1(3) 14.25 86.03 -0.346(2) -4.846(3)
Cg(4)  [ 1] -> Cg(4)  [  2646.01] 5.051(4) -0.6146 0.7759-0.1419  -1.6744       78 17.59 79.93 0.883(3) -4.816(3)
Cg(18) [ 2] -> Cg(21) [  2655.02] 4.954(4) -0.1757 0.7480 0.6400 1.8383 84.0(3) 14.44 85.68 0.374(3) 4.798(3)
Cg(21) [ 2] -> Cg(18) [  2655.02] 5.929(4) -0.1765 0.7384 0.6509 1.7604 84.0(3)  8.30 83.95 -0.624(3) 5.867(3)
Cg(21) [ 2] -> Cg(21) [  2655.02] 4.907(4) -0.1757 0.7480 0.6400 1.8383       83 12.15 81.84 -0.696(3) 4.797(3)
                                 ----------                               --------------------------------------------
                        Min or Max  4.907                                  78.22  8.30 86.03    -0.696    -4.846

[  2646] = 1-X,-1/2+Y,1-Z
[  2655] = 1-X,1/2+Y,-Z
                                                                                          "b       "  PLATON-GEOMETRY  Page  124
====================================================================================================================================

Analysis of X-H...Cg(Pi-Ring) Interactions (H..Cg < 3.0 Ang. - Gamma <  30.0 Deg)
====================================================================================================================================

X--H(I) Res(I) Cg(J)  [ ARU(J)]    H..Cg  Transformed J-Plane P, Q, R, S  H-Perp Gamma    X-H..Cg       X..Cg X-H,Pi

C(11)  -H(11A) [ 1] -> Cg(4)  [  2656.01]       2.97  -0.6146 0.7759-0.1419 4.0241  -2.95 6.63       143    3.750(7)    52
C(39)  -H(39A) [ 2] -> Cg(18) [  2645.02]       2.89  -0.1765 0.7384 0.6509  -3.6622 2.79  14.55       144    3.680(8)    59
C(40)  -H(40A) [ 2] -> Cg(21) [  2645.02]       2.83  -0.1757 0.7480 0.6400  -3.6551 2.80 8.94       143    3.619(8)    59
C(56)  -H(56A) [ 2] -> Cg(5)  [  1555.01]       2.67 0.7038 0.5090 0.4956  14.8387  -2.65 6.83       151    3.543(7)    67
                                       ----------                               ----------------------------------------------
                                 Min or Max  2.670                               -2.949 6.63    151.00       3.543  67.00

[  2656] = 1-X,1/2+Y,1-Z
[  2645] = 1-X,-1/2+Y,-Z
[  1555] = X,Y,Z

有几个问题想请教各位虫友，1）Shelxtl 显示该晶体无氢键，platon计算结果显示该化合物存在分子内氢键，没有分子间氢键，这个结果准确性如何，能否写到论文中？2）该化合物到底有没有π-π堆积作用？结果中的Cg-Cg值是不是有点偏大了？一般是满足什么标准才能算化合物存在π-π堆积作用呢？3）同样，该化合物是否存在C-H...π作用呢？
本人在晶体方面是初学者，请各位高手多多指点，万分感谢！

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