Accurately extracting the signature of intermolecular interactions present in the NCI plot of the reduced density gradient versus electron density
Accurately extracting the signature of intermolecular interactions present in the NCI plot of the reduced density gradient versus electron density
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DOI：
10.1039/c7cp02110k
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发表时间：
2017-07-21
影响因子：
3.3
通讯作者：
Henon, Eric
中科院分区：
文献类型：
--
作者：
Lefebvre, Corentin;Rubez, Gaetan;Henon, Eric
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 (delta 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.
