Probing intramolecular interactions using molecular electrostatic potentials: changing electron density contours to unveil both attractive and repulsive interactions
Goedele Roos, Jane S. Murray
Abstract
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.
Topics & Concepts
Intramolecular forceElectronChemical physicsElectrostaticsPhysicsMolecular dynamicsElectron densityComputational chemistryMolecular physicsChemistryQuantum mechanicsCrystallography and molecular interactionsAdvanced Chemical Physics StudiesCrystallization and Solubility Studies