Probing intramolecular interactions using molecular electrostatic potentials: changing electron density contours to unveil both attractive and repulsive interactions
Goedele Roos, Jane S. Murray
Centre National de la Recherche Scientifique Université de Lille Unité de Glycobiologie Structurale et Fonctionnelle LSU New Orleans
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series, the lack of (3,-1) bond critical points has often been cited as reason to not identify such interactions as attractive in nature. Here, by looking at the nearly-touching contours we see that bond critical points are neither necessary nor sufficient for attractive interactions, as others have pointed out, and in some instances also pointing to repulsive interactions, as the examples of planar biphenyl and phenanthrene discussed in this work show.
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化学Crystallography and molecular interactions
Advanced Chemical Physics Studies · Crystallization and Solubility Studies
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