Lipkowski, P.; Kozłowska, J.; Bartkowiak, W. A Look at the Spatial Confining Effect on the Molecular Electrostatic Potential (MEP)—A Case Study of the HF and BrCN Molecules. Molecules2021, 26, 5924.
Lipkowski, P.; Kozłowska, J.; Bartkowiak, W. A Look at the Spatial Confining Effect on the Molecular Electrostatic Potential (MEP)—A Case Study of the HF and BrCN Molecules. Molecules 2021, 26, 5924.
Lipkowski, P.; Kozłowska, J.; Bartkowiak, W. A Look at the Spatial Confining Effect on the Molecular Electrostatic Potential (MEP)—A Case Study of the HF and BrCN Molecules. Molecules2021, 26, 5924.
Lipkowski, P.; Kozłowska, J.; Bartkowiak, W. A Look at the Spatial Confining Effect on the Molecular Electrostatic Potential (MEP)—A Case Study of the HF and BrCN Molecules. Molecules 2021, 26, 5924.
Abstract
In this theoretical study we report on molecular electrostatic potential (MEP) of titled molecules confined by repulsive potentials of cylindrical symmetry mimicking a topology. Our calculations show that the spatial restriction significantly changes the picture of MEP of molecules in quantitative and qualitative sense. In particular, the drastic changes of MEP as a function of the strength of spatial confinement are observed for the BrCN molecule. This preliminary study is the first step in the investigations of the behavior of MEP of molecular systems under the orbital compression.
Keywords
molecular electric potentials; spatial confinement; intermolecular interactions
Subject
Chemistry and Materials Science, Theoretical Chemistry
Copyright:
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
