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

Author(s)

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

• Document type: Journal article
• Source: Molecules; v. 27, n. 15, p. 17-pg., 2022-08-01.

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 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. (AU)

• FAPESP's process: 17/22741-3 - Using atomic multipoles and developing machine learning models to investigate transition states
• Grantee: Leonardo José Duarte
• Support Opportunities: Scholarships in Brazil - Doctorate (Direct)