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2¸öÔÂǰͶÁ˸öJournal of Molecular Structure£¬½ñ·µ»ØÈôóÐÞ¡£Çâ¼ü´¦ÓÐЩÎÊÌâ¡£ÔÚÎÄÕÂÖÐÎÒдµÄÇâ¼ü±í£¨Platon¼ÆË㣩ÈçÏ£º
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       

ÇëÎÊ1ÎÒÕâ¸ö¾§ÌåÖÐÊÇ·ñ´æÔÚµÄÕâÈý¸ö×÷ÓÃÁ¦ÄØ£¿Çë׼ȷ»Ø´ð¡£ÊDz»ÊDz»´æÔÚ°¡£¿ÎÒ×Ô¼º¶¼²»¸ÒÈ·¶¨¡£ÎÒ¸ÃÔõô»Ø´ðÉó¸åÈ˵ÄÎÊÌâ°¡¡£±¾È˷Ǿ§Ìåרҵ£¬Âé·³¸÷λÅóÓÑÁË£¬½ð±Ò²»¹»¿ÉÔÙ¼Ó£¬ÏÈлл´ó¼Ò £¨×îºóͳһ·¢·Å£©
   
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£¨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.


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