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

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 qua...

Descripción completa

Detalles Bibliográficos
Autores principales: Lipkowski, Paweł, Kozłowska, Justyna, Bartkowiak, Wojciech
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2021
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8512269/
https://www.ncbi.nlm.nih.gov/pubmed/34641468
http://dx.doi.org/10.3390/molecules26195924
_version_ 1784582950748160000
author Lipkowski, Paweł
Kozłowska, Justyna
Bartkowiak, Wojciech
author_facet Lipkowski, Paweł
Kozłowska, Justyna
Bartkowiak, Wojciech
author_sort Lipkowski, Paweł
collection PubMed
description 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.
format Online
Article
Text
id pubmed-8512269
institution National Center for Biotechnology Information
language English
publishDate 2021
publisher MDPI
record_format MEDLINE/PubMed
spelling pubmed-85122692021-10-14 A Look at the Spatial Confining Effect on the Molecular Electrostatic Potential (MEP)—A Case Study of the HF and BrCN Molecules Lipkowski, Paweł Kozłowska, Justyna Bartkowiak, Wojciech Molecules Article 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. MDPI 2021-09-29 /pmc/articles/PMC8512269/ /pubmed/34641468 http://dx.doi.org/10.3390/molecules26195924 Text en © 2021 by the authors. https://creativecommons.org/licenses/by/4.0/Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https://creativecommons.org/licenses/by/4.0/).
spellingShingle Article
Lipkowski, Paweł
Kozłowska, Justyna
Bartkowiak, Wojciech
A Look at the Spatial Confining Effect on the Molecular Electrostatic Potential (MEP)—A Case Study of the HF and BrCN Molecules
title A Look at the Spatial Confining Effect on the Molecular Electrostatic Potential (MEP)—A Case Study of the HF and BrCN Molecules
title_full A Look at the Spatial Confining Effect on the Molecular Electrostatic Potential (MEP)—A Case Study of the HF and BrCN Molecules
title_fullStr A Look at the Spatial Confining Effect on the Molecular Electrostatic Potential (MEP)—A Case Study of the HF and BrCN Molecules
title_full_unstemmed A Look at the Spatial Confining Effect on the Molecular Electrostatic Potential (MEP)—A Case Study of the HF and BrCN Molecules
title_short A Look at the Spatial Confining Effect on the Molecular Electrostatic Potential (MEP)—A Case Study of the HF and BrCN Molecules
title_sort look at the spatial confining effect on the molecular electrostatic potential (mep)—a case study of the hf and brcn molecules
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8512269/
https://www.ncbi.nlm.nih.gov/pubmed/34641468
http://dx.doi.org/10.3390/molecules26195924
work_keys_str_mv AT lipkowskipaweł alookatthespatialconfiningeffectonthemolecularelectrostaticpotentialmepacasestudyofthehfandbrcnmolecules
AT kozłowskajustyna alookatthespatialconfiningeffectonthemolecularelectrostaticpotentialmepacasestudyofthehfandbrcnmolecules
AT bartkowiakwojciech alookatthespatialconfiningeffectonthemolecularelectrostaticpotentialmepacasestudyofthehfandbrcnmolecules
AT lipkowskipaweł lookatthespatialconfiningeffectonthemolecularelectrostaticpotentialmepacasestudyofthehfandbrcnmolecules
AT kozłowskajustyna lookatthespatialconfiningeffectonthemolecularelectrostaticpotentialmepacasestudyofthehfandbrcnmolecules
AT bartkowiakwojciech lookatthespatialconfiningeffectonthemolecularelectrostaticpotentialmepacasestudyofthehfandbrcnmolecules

Ejemplares similares