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Issue 27, 2017
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Accurately extracting the signature of intermolecular interactions present in the NCI plot of the reduced density gradient versus electron density

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Abstract

An electron density (ED)-based methodology is developed for the automatic identification of intermolecular interactions using pro-molecular density. The expression of the ED gradient in terms of atomic components furnishes the basis for the Independent Gradient Model (IGM). This model leads to a density reference for non interacting atoms/fragments where the atomic densities are added whilst their interaction turns off. Founded on this ED reference function that features an exponential decay also in interference regions, IGM model provides a way to identify and quantify the net ED gradient attenuation due to interactions. Using an intra/inter uncoupling scheme, a descriptor (δginter) is then derived that uniquely defines intermolecular interaction regions. An attractive feature of the IGM methodology is to provide a workflow that automatically generates data composed solely of intermolecular interactions for drawing the corresponding 3D isosurface representations.

Graphical abstract: Accurately extracting the signature of intermolecular interactions present in the NCI plot of the reduced density gradient versus electron density

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Supplementary files

Article information


Submitted
01 Apr 2017
Accepted
22 Jun 2017
First published
23 Jun 2017

Phys. Chem. Chem. Phys., 2017,19, 17928-17936
Article type
Paper

Accurately extracting the signature of intermolecular interactions present in the NCI plot of the reduced density gradient versus electron density

C. Lefebvre, G. Rubez, H. Khartabil, J. Boisson, J. Contreras-García and E. Hénon, Phys. Chem. Chem. Phys., 2017, 19, 17928
DOI: 10.1039/C7CP02110K

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