請(qǐng)高手用Platon算下我的這個(gè)單晶的C-H pi 作用是否存在？
我的晶體所有數(shù)據(jù)在下面
https://good.gd/1284907.htm
如題，請(qǐng)高手用Platon算下我的晶體是否存在C-H pi ，即C(28)-H(28A)***pi (benzene ring)是否存在呢，并把結(jié)果粘貼在過(guò)來(lái)看下。
至于怎么算以下是我搜索到的一個(gè)例子可供參考：
platon自動(dòng)計(jì)算一下，即在platon中點(diǎn)擊“cacu all"會(huì)出現(xiàn)一個(gè)lis文件，在其中就可以找到你要的東西。如果程序認(rèn)為沒(méi)有這種作用，那么你可能在lis文件中就找不到下面的東西：
====================================================================================================================================
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，
你給的例子是計(jì)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
請(qǐng)問(wèn)下高手，我的晶體是否存在C(28)-H(28A)***pi (benzene ring)作用呢？
非晶體專業(yè)不是太明白麻煩高手了，鍵長(zhǎng)一般在多少范圍內(nèi)算是有C-H***pi 作用呢？有具體參考文獻(xiàn)嗎？我有重獎(jiǎng)給您，金幣不是問(wèn)題啊再多加金幣給您可以嗎？審稿人讓我舉出C-H***pi 的鍵長(zhǎng)范圍是多少，可自己不會(huì)啊。審稿人給的信息如下：
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.