Hi everyone.
I have been carrying AIM analysis of some bimolecular systems, with noncovalent contacts.
The ellipticity of most covalent bonds oscillates is around 0.1~0.2. The contacts I'm most interested in, have values higher than 1.0 and even 2.0.
What is the meaning of such high ellipticity values? Do they have a physical significance?
Thanks in advance.
PS. Electron density was generated through DFT computations.
Rafik Karaman
Dear Mauricio.
High bond-ellipticity values reflect weak character of a bond or interactions.
For examples of high bond ellipticity please use the following link:
http://pubs.rsc.org/en/content/articlehtml/2014/cp/c3cp54858a
Hoping this will be helpful,
Rafik
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