Neat, Simple, and Wrong: Debunking Electrostatic Fallacies Regarding Noncovalent Interactions.

@article{Herbert2021NeatSA,
  title={Neat, Simple, and Wrong: Debunking Electrostatic Fallacies Regarding Noncovalent Interactions.},
  author={John M. Herbert},
  journal={The journal of physical chemistry. A},
  year={2021}
}
  • J. Herbert
  • Published 13 August 2021
  • Physics
  • The journal of physical chemistry. A
Multipole moments such as charge, dipole, and quadrupole are often invoked to rationalize intermolecular phenomena, but a low-order multipole expansion is rarely a valid description of electrostatics at the length scales that characterize nonbonded interactions. This is illustrated by examining several common misunderstandings rooted in erroneous electrostatic arguments. First, the notion that steric repulsion originates in Coulomb interactions is easily disproved by dissecting the interaction… 
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An overview of the SAPT0(KS) approach and the XSAPT family of methods is provided and it is suggested that molecular shape, rather than aromaticity per se, is the key factor driving strong stacking interactions.
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