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

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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.

Bibliographical metadata

Original languageEnglish
Pages (from-to)5003
Issue number15
Early online date6 Aug 2022
Publication statusPublished - 6 Aug 2022