A candidate for an ion pair in the vapor phase: Proton transfer in complexes R3N - HX

doi:10.1016/0301-0104(84)85061-2

Chemical Physics

Volume 89, Issue 3, 1 October 1984, Pages 337-343

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Abstract

Large-scale ab initio calculations have been performed on the complexes NH₃·HCl, NH₃·HBr, CH₃NH₂·HCl and CH₃NH₂·HBr. Two-dimensional energy surfaces as a function of R_N---X and R_HX have been scanned in order to explore the possibility for the formation of stable vapor-phase ion-pair complexes. While the complexes NH₃·HCl, NH₃·HBr and CH₃NH₂·HCl are still of the neutral type, the ionic form CH₃NH₃⁺·Br⁺ is energetically slightly more favourable than the neutral-type complex. Further increase in base strength of the amine will result in stable ionic amine HX complexes in the vapor phase.

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Chemical Physics

A candidate for an ion pair in the vapor phase: Proton transfer in complexes R3N - HX

Abstract

J. Am. Chem. Soc.

J. Mol. Struct.

J. Chem. Phys.

Modern theoretical chemistry

Topics in current chemistry

J. Chem. Phys.

J. Chem. Phys.

J. Chem. Phys.

J. Phys. Chem.

A candidate for an ion pair in the vapor phase: Proton transfer in complexes R₃N - HX