A Look at the Spatial Confining Effect on the Molecular Electrostatic Potential (MEP)-A Case Study of the HF and BrCN Molecules

Paweł Lipkowski; Justyna Kozłowska; Wojciech Bartkowiak

doi:10.3390/molecules26195924

A Look at the Spatial Confining Effect on the Molecular Electrostatic Potential (MEP)-A Case Study of the HF and BrCN Molecules

Molecules. 2021 Sep 29;26(19):5924. doi: 10.3390/molecules26195924.

Authors

Paweł Lipkowski¹, Justyna Kozłowska¹, Wojciech Bartkowiak¹

Affiliation

¹ Department of Physical and Quantum Chemistry, Faculty of Chemistry, Wrocław University of Science and Technology, Wyb. Wyspiańskiego 27, PL-50370 Wrocław, Poland.

Abstract

In this theoretical study, we report on the 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 the MEP of molecules in a quantitative and qualitative sense. In particular, the drastic changes in the 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 investigation of the behavior of the MEP of molecular systems under orbital compression.

Keywords: intermolecular interactions; molecular electric potentials; spatial confinement.