Preprint Article Version 1 Preserved in Portico This version is not peer-reviewed

Look at the Spatial Confining Effect on the Molecular Electrostatic Potential (Mep). A Case Study of the Hf and BrCN Molecules

Version 1 : Received: 25 August 2021 / Approved: 26 August 2021 / Online: 26 August 2021 (07:46:43 CEST)

How to cite: Lipkowski, P.; Kozłowska, J.; Bartkowiak, W. Look at the Spatial Confining Effect on the Molecular Electrostatic Potential (Mep). A Case Study of the Hf and BrCN Molecules. Preprints 2021, 2021080500 (doi: 10.20944/preprints202108.0500.v1). Lipkowski, P.; Kozłowska, J.; Bartkowiak, W. Look at the Spatial Confining Effect on the Molecular Electrostatic Potential (Mep). A Case Study of the Hf and BrCN Molecules. Preprints 2021, 2021080500 (doi: 10.20944/preprints202108.0500.v1).

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

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