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

Danish Khan; Leonardo J. Duarte; Paul L. A. Popelier

doi:10.3390/molecules27155003

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

Danish Khan, Leonardo J. Duarte, Paul L. A. Popelier

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Abstract

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 an eye on 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.

Original language	English
Pages (from-to)	5003
Journal	Molecules
Volume	27
Issue number	15
Early online date	6 Aug 2022
DOIs	https://doi.org/10.3390/molecules27155003
Publication status	Published - 6 Aug 2022

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10.3390/molecules27155003Licence: CC BY

https://www.mdpi.com/1420-3049/27/15/5003

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

Abstract

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