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Tetramethylammonium Cation: Directionality and Covalency in Its Interactions with Halide Ions. | LitMetric

Tetramethylammonium Cation: Directionality and Covalency in Its Interactions with Halide Ions.

Inorg Chem

Departament de Química Inorgànica i Orgànica and Institut de Química Teòrica i Computacional IQTC-UB, Universitat de Barcelona, Martí i Franquès 1-11, 08028 Barcelona, Spain.

Published: June 2022

AI Article Synopsis

  • A new concept called the penetration index is introduced to quantify the overlap of van der Waals crusts between two atoms, helping to compare different atom pairs regarding their nonbonding contact distances.
  • The study focuses on the intermolecular interactions between the tetramethylammonium cation (TMA) and various halogen atoms, including a computational investigation of model X···TMA ion pairs.
  • Findings reveal two energy minima where the anion interacts with three hydrogen atoms simultaneously, highlighting significant charge distribution variations and some covalent character in interactions that aren't predicted by traditional electrostatic models.

Article Abstract

The degree of interpenetration of the van der Waals crusts of two atoms, represented by a penetration index, is defined to better quantify the meaning of the nonbonding contact distances between two atoms, which should allow us to compare different atom pairs on the same footing. The structural trends of the intermolecular contacts between the tetramethylammonium cation (TMA) and halogen atoms are reviewed, and a computational study of model X···TMA ion pairs (X = F, Cl, Br, I, Au) is presented. The results disclose two energy minima, in each of which the anion simultaneously interacts with three hydrogen atoms. The bonding mechanisms in the two cases are discussed based on the results of the tools of the trade that provide a consistent picture in which a distribution of charges significantly varies not only around each different atom but is also strongly dependent on the distance to the central N atom. This behavior, together with some non-negligible covalent character of the interionic interaction, is not predicted from a single-molecular electrostatic potential map of the TMA cation.

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Source
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC9214700PMC
http://dx.doi.org/10.1021/acs.inorgchem.2c00600DOI Listing

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