An Interacting Quantum Atoms (IQA) and Relative Energy Gradient (REG) Analysis of the Anomeric Effect

The explanation of the anomeric effect in terms of underlying quantum properties is still controversial almost 70 years after its introduction. Here, we use a method called Relative Energy Gradient (REG), which is able to compute chemical insight with a view to explaining the anomeric effect. REG op...

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Detalles Bibliográficos
Autores principales: Khan, Danish, Duarte, Leonardo J., Popelier, Paul L. A.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2022
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9370807/
https://www.ncbi.nlm.nih.gov/pubmed/35956954
http://dx.doi.org/10.3390/molecules27155003
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author Khan, Danish
Duarte, Leonardo J.
Popelier, Paul L. A.
author_facet Khan, Danish
Duarte, Leonardo J.
Popelier, Paul L. A.
author_sort Khan, Danish
collection PubMed
description The explanation of the anomeric effect in terms of underlying quantum properties is still controversial almost 70 years after its introduction. Here, we use a method called Relative Energy Gradient (REG), which is able to compute chemical insight with a view to explaining the anomeric effect. REG operates on atomic energy contributions generated by the quantum topological energy decomposition Interacting Quantum Atoms (IQA). Based on the case studies of dimethoxymethane and 2-fluorotetrahydropyran, we show that the anomeric effect is electrostatic in nature rather than governed by hyperconjugation.
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spelling pubmed-93708072022-08-12 An Interacting Quantum Atoms (IQA) and Relative Energy Gradient (REG) Analysis of the Anomeric Effect Khan, Danish Duarte, Leonardo J. Popelier, Paul L. A. Molecules Article The explanation of the anomeric effect in terms of underlying quantum properties is still controversial almost 70 years after its introduction. Here, we use a method called Relative Energy Gradient (REG), which is able to compute chemical insight with a view to explaining the anomeric effect. REG operates on atomic energy contributions generated by the quantum topological energy decomposition Interacting Quantum Atoms (IQA). Based on the case studies of dimethoxymethane and 2-fluorotetrahydropyran, we show that the anomeric effect is electrostatic in nature rather than governed by hyperconjugation. MDPI 2022-08-06 /pmc/articles/PMC9370807/ /pubmed/35956954 http://dx.doi.org/10.3390/molecules27155003 Text en © 2022 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
Khan, Danish
Duarte, Leonardo J.
Popelier, Paul L. A.
An Interacting Quantum Atoms (IQA) and Relative Energy Gradient (REG) Analysis of the Anomeric Effect
title An Interacting Quantum Atoms (IQA) and Relative Energy Gradient (REG) Analysis of the Anomeric Effect
title_full An Interacting Quantum Atoms (IQA) and Relative Energy Gradient (REG) Analysis of the Anomeric Effect
title_fullStr An Interacting Quantum Atoms (IQA) and Relative Energy Gradient (REG) Analysis of the Anomeric Effect
title_full_unstemmed An Interacting Quantum Atoms (IQA) and Relative Energy Gradient (REG) Analysis of the Anomeric Effect
title_short An Interacting Quantum Atoms (IQA) and Relative Energy Gradient (REG) Analysis of the Anomeric Effect
title_sort interacting quantum atoms (iqa) and relative energy gradient (reg) analysis of the anomeric effect
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9370807/
https://www.ncbi.nlm.nih.gov/pubmed/35956954
http://dx.doi.org/10.3390/molecules27155003
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