Journal
CHEMICAL PHYSICS LETTERS
Volume 779, Issue -, Pages -Publisher
ELSEVIER
DOI: 10.1016/j.cplett.2021.138824
Keywords
Potential function; Molecular mechanics; Electron distribution; Halogen bond
Funding
- JSPS KAKENHI [JP18K14887]
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This paper introduces an unpolarizable molecular model that explicitly describes electron distributions for halogen bonds, accurately describing the sigma-hole of halogens and the total interaction energy of the halogen bonds in halogen/H2O systems.
This paper proposes an unpolarizable molecular model for treating halogen bonds that explicitly describes electron distributions. The orbital-like functions are defined as a linear combination of the primitive Gaussian functions for each atom that constitutes the molecule. The electron density of the entire molecule is described as a sum of the squares of these functions. The model evaluates the electrostatic and exchange repulsion terms based on the electron distribution, and thus, both these terms depend on the distribution. This model accurately describes the sigma-hole of halogens and the total interaction energy of the halogen bonds in halogen/H2O systems.
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