2個(gè)月前投了個(gè)Journal of Molecular Structure，今返回讓大修。氫鍵處有些問題。在文章中我寫的氫鍵表（Platon計(jì)算）如下：
D-H…A        d(D-H)                         d(H…A)        d(D…A)         <(DHA)       
C(22)-H(22)…O(2)i        0.93          2.52        3.428(9)        165.9
C(11)-H(11)…N(3)        0.98          2.38        2.968(5)        117.8
C(28)-H(28A)…pi(benzene ring)  2.786       

請(qǐng)問1我這個(gè)晶體中是否存在的這三個(gè)作用力呢？請(qǐng)準(zhǔn)確回答。是不是不存在��？我自己都不敢確定。我該怎么回答審稿人的問題啊。本人非晶體專業(yè)，麻煩各位朋友了，金幣不夠可再加，先謝謝大家 （最后統(tǒng)一發(fā)放）
   
審稿人關(guān)于氫鍵提出的問題如下：
（1）Characterization of non-covalent interactions. Authors should also provide more arguments on why they think that CH…N bond with almost 3 &Aring; 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.
（2）Amide bond C-N. "The corresponding distances of C(23)-N(2) at the optimized geometry in two molecules are 1.378 &Aring;, 1.382 &Aring; respectively which are also shorter than the normally experimental C-N single bond length". This sentence is misleading since C-N bond in non-aromatic amides is aprox. 1.325-1.346 &Aring; [7] and it is shorter due to n?<pi>* delocalization from nitrogen to C=O bond.


我的晶體所說有數(shù)據(jù)在下面的即得網(wǎng)盤里：
https://good.gd/1284907.htm 返回小木蟲查看更多