Accurately extracting the signature of intermolecular interactions present in the NCI plot of the reduced density gradient versus electron density. Issue 27 (30th June 2017)

• Record Type: Journal Article
• Authors: Lefebvre, Corentin; Rubez, Gaëtan; Khartabil, Hassan; Boisson, Jean-Charles; Contreras-García, Julia; Hénon, Eric
• Is Part Of: Physical chemistry chemical physics. Volume 19:Issue 27(2017)
• Page Start: 17928
• Page End: 17936
• Publication Date: 2017-06-30
• Subjects: Chemistry, Physical and theoretical -- Periodicals; 541.3
• DOI: 10.1039/c7cp02110k
• Languages: English
• ISSNs: 1463-9076

Abstract

Abstract : A new model for reference electron densities, really getting rid of interactions. 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 (δ g inter ) 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.