审稿人问NICS能否证实一个分子的电子稳定性 怎么回复

jctyp

In the abstract, the authors say "Nucleus independent chemical shift (NICS)values confirm that they are electronically stable". I have may concernwhether the NICS can confirm the electronic stabilities of a molecule.

granvia

Actually it cannot. NICS only reflects the magnetic aspect of aromaticity, which is a multidimensional phenomenon. Each individual aspect of aromaticity does not necessarily assumes the others (including stability), as revealed by many studies. Just an example: more studies emerged recently are dealing with aromaticity of excited state systems, which are apparently not electronically stable.  

sobereva

根本没有直接关系。比如环己烷是非芳香性、苯是芳香性，但二者都是挺稳定的分子。更何况“稳定性”这个词本身就是含糊的

jctyp

granvia 发表于 2019-8-1 13:00
Actually it cannot. NICS only reflects the magnetic aspect of aromaticity, which is a multidimension ...

谢谢！

jctyp

sobereva 发表于 2019-8-1 22:41
根本没有直接关系。比如环己烷是非芳香性、苯是芳香性，但二者都是挺稳定的分子。更何况“稳定性”这个词本 ...