Alkali Metal Cation versus Proton and Methyl Cation Affinities: Structure and Bonding Mechanism

We have analyzed the structure and bonding of gas‐phase Cl−X and [HCl−X]+ complexes for X+= H+, CH3 +, Li+, and Na+, using relativistic density functional theory (DFT). We wish to establish a quantitative trend in affinities of the anionic and neutral Lewis bases Cl− and HCl for the various cations....

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Bibliographic Details
Main Authors: Boughlala, Zakaria, Fonseca Guerra, Célia, Bickelhaupt, F. Matthias
Format: Online
Language:English
Published: John Wiley and Sons Inc. 2016
Online Access:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4984409/