Formation of an ion-pair molecule with a single NH(+)...Cl(-) hydrogen bond: Raman spectra of 1,1,3,3-tetramethylguanidinium chloride in the solid state, in solution, and in the vapor phase

The Journal of Physical Chemistry. a
Rolf W BergRasmus Fehrmann

Abstract

Some ionic compounds (salts) form liquids when heated to temperatures in the range of 200-300 degrees C. They may be referred to as moderate temperature ionic liquids. An example of such a compound is the 1,1,3,3-tetramethylguanidinium chloride, [TMGH]Cl, melting at approximately 212 degrees C. The chemistry of this compoundcontaining a dimeric ion-pair "molecule"was investigated in the solid state, in solutions in water and ethanol, and in the vapor phase, based on ab initio molecular orbital density functional theory (DFT)-type calculations with 6-311+G(d,p) basis sets. Calculations on the monomeric [TMGH] (+) ion and the dimeric chloride ion-pair salt converged to give geometries near the established crystal structure of [TMGH]Cl. The structures and their binding energies are given as well as calculated vibrational harmonic normal modes (IR and Raman band wavenumbers and intensities). Experimentally obtained Raman scattering spectra are presented and assigned, by comparing to the quantum mechanical calculations. It is concluded that dimeric molecular ion pairs with four N-H (+)...Cl (-) hydrogen bonds probably exist in the solutions and are responsible for the relatively high solubility of the "salt" in ethanol. It was disco...Continue Reading

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Citations

Jan 5, 2017·Chemical Reviews·Vitor H PaschoalMauro C C Ribeiro
Jul 20, 2017·Physical Chemistry Chemical Physics : PCCP·Joshua E S J ReidManuel E Minas da Piedade
May 1, 2021·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Payam KalhorZhiwu Yu
Apr 21, 2011·The Journal of Physical Chemistry Letters·Steven D ChambreauA A Viggiano
Apr 15, 2014·The Journal of Physical Chemistry. a·Mami HorikawaKazuhiko Shibuya
Sep 23, 2010·The Journal of Physical Chemistry. a·Rolf W BergAlina A Tomaszowska

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