请高手用Platon算下我的这个单晶的C-H pi 作用是否存在?
我的晶体所有数据在下面
https://good.gd/1284907.htm
如题,请高手用Platon算下我的晶体是否存在C-H pi ,即C(28)-H(28A)***pi (benzene ring)是否存在呢,并把结果粘贴在过来看下。
至于怎么算以下是我搜索到的一个例子可供参考:
platon自动计算一下,即在platon中点击“cacu all"会出现一个lis文件,在其中就可以找到你要的东西。如果程序认为没有这种作用,那么你可能在lis文件中就找不到下面的东西:
====================================================================================================================================
Analysis of Y-X...Cg(Pi-Ring) Interactions (X..Cg < 4.0 Ang. - Gamma < 30.0 Deg)
====================================================================================================================================
Y--X(I) Res(I) Cg(J) [ ARU(J)] X..Cg Transformed J-Plane P, Q, R, S X-Perp Gamma Y-X..Cg Y..Cg Y-X,Pi
C(19) -Cl(1) [ 1] -> Cg(5) [ 2564.02] 3.626(5) 0.9324 0.3227-0.1629 10.9734 3.614 4.66 93.9(3) 4.118(10) 0.72
C(39) -Cl(2) [ 2] -> Cg(1) [ 4555.01] 3.623(5) 0.3308-0.9275 0.1743 4.7128 3.612 4.63 93.7(4) 4.126(10) 0.91
------- ----------------------------------------------
Min or Max 3.623 3.612 4.63 93.90 4.118 0.91
[ 2564] = X,1-Y,-1/2+Z
[ 4555] = 1/2+X,1/2-Y,1/2+Z
The Cg(I) refer to the Ring Centre-of-Gravity numbers given in () in the Ring-Analysis above
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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(14) -H(14) [ 1] -> Cg(3) [ 6545.01] 2.93 -0.9967-0.0403-0.0710 -9.3463 2.76 19.28 174 3.854(7) 77
C(28) -H(28A) [ 1] -> Cg(5) [ 1555.01] 2.79 -0.2327 0.1798 0.9558 2.2010 -2.77 5.99 152 3.673(6) 59
---------- ----------------------------------------------
Min or Max 2.790 -2.770 5.99 174.00 3.673 77.00
[ 6545] = 1/2-X,-1/2+Y,1/2-Z
[ 1555] = X,Y,Z,
你给的例子是计算Y-X...Cg(Pi-Ring)的
Analysis of Y-X...Cg(Pi-Ring) Interactions (X..Cg < 4.0 Ang. - Gamma < 30.0 Deg)
====================================================================================================================================
Y--X(I) Res(I) Cg(J) [ ARU(J)] X..Cg Transformed J-Plane P, Q, R, S X-Perp Gamma Y-X..Cg Y..Cg Y-X,Pi
C(1) -Br(1) [ 1] -> Cg(5) [ 7566.01] 3.880(2) 0.2327-0.1798-0.9558 -13.0597 3.368 29.75 150.40(17) 5.593(5) 73.02
---------- ----------------------------------------------
Min or Max 3.880 3.368 29.75 150.40 5.593 73.02
[ 7566] = 1/2-X,3/2-Y,1-Z
请问下高手,我的晶体是否存在C(28)-H(28A)***pi (benzene ring)作用呢?
非晶体专业不是太明白麻烦高手了,键长一般在多少范围内算是有C-H***pi 作用呢?有具体参考文献吗?我有重奖给您,金币不是问题啊再多加金币给您可以吗?审稿人让我举出C-H***pi 的键长范围是多少,可自己不会啊。审稿人给的信息如下:
Characterization of non-covalent interactions. Authors should also provide more arguments on why they
think that CH…N bond with almost 3 Å length is a strong one ("There is a strong intramolecular hydrogen bond,
C(11)-H(11)…N(3) forming a six-membered ring."). This interaction is commonly believed to be a weak one.
This would be also interesting if authors can do some computational investigation to estimate the energy of this
bond in order to classify its strength. To evaluate CH…N and CH…<pi> non-covalent interaction authors might
consider using Natural Bonds Orbitals (NBO) [4] and/or Atoms in Molecule (AIM) [5] approaches.
Author suggested that C-H…<pi> interaction plays stabilization role. Authors should provide bond length
criteria for this type of bond. They might use the results of recent analysis of 1154 proteins from PDB bank [6]
work to support their statement about this type of interaction.