异头效应的相互作用量子原子（IQA）与相对能量梯度（REG）分析
An Interacting Quantum Atoms (IQA) and Relative Energy Gradient (REG) Analysis of the Anomeric Effect.
作者信息
Khan Danish, Duarte Leonardo J, Popelier Paul L A
机构信息
Faculty of Physics, University of Vienna, Kolingasse 14-16, 1090 Vienna, Austria.
Institute of Chemistry, State University of Campinas, Campinas 13083-970, SP, Brazil.
出版信息
Molecules. 2022 Aug 6;27(15):5003. doi: 10.3390/molecules27155003.
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.
在变旋效应被提出近70年后，从潜在量子性质角度对其进行的解释仍存在争议。在此，我们使用一种称为相对能量梯度（REG）的方法，该方法能够通过计算化学见解来解释变旋效应。REG基于量子拓扑能量分解相互作用量子原子（IQA）产生的原子能量贡献进行操作。基于二甲氧基甲烷和2-氟四氢吡喃的案例研究，我们表明变旋效应本质上是静电作用，而非由超共轭作用主导。
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