Hi everyone
I've been carrying out some AIM computations using the AIMALL software, on some bimolecular aggregates.
Bond paths interconnect both subsystems through a complex network of noncovalent contacts.
Is it possible to correlate a given topological property of electron density with the strength or contribution of each Bond Critical Point to the total interaction? I'm interested in estimating the relative strength of some of these contacts.
Thanks in advance!
If you are dealing with H-bonds, there are empirical correlations to estimate the H-bond strength from the electron density at the BCP. As you work with AIM on biomolecular aggregates where you observe complex networks of noncovalent contacts, I strongly recommend you to use NCI. See papers from J Contreras-García for a number of applications in this regard.
Hi, Miguel Mompeán.
Many thanks for your suggestions. Indeed, I am applying some empirical correlations to H-bonding. There are some contacts, however, involving O---O and O---F contacts, as well as stacking. I just checked NCI as you commented, and seems quite relevant for this! So I'll give it a try. Thanks again!
Best regards.
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