Article ID Journal Published Year Pages File Type
5418705 Journal of Molecular Structure: THEOCHEM 2007 8 Pages PDF
Abstract
The conformational minima of a series of chiral ethers have been studied by means of DFT (B3LYP/6-31+G∗∗) and ab initio (MP2/6-311+G∗∗) methods. The protonation of these compounds results in diasteromeric systems depending on the protonated lone pair. The relative energy of the conformers has been analyzed using the QTAIM and NBO methods.
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Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry
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Enantiodifferentiation in protonation processes: A theoretical study
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