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

A. Brciz; A. Karpfen; H. Lischka; P. Schuster

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

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

A. Brciz, A. Karpfen, H. Lischka, P. Schuster

Chemistry and Biochemistry

Research output: Contribution to journal › Article › peer-review

65 Scopus citations

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_HX 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 HX complexes in the vapor phase.

Original language	English
Pages (from-to)	337-343
Number of pages	7
Journal	Chemical Physics
Volume	89
Issue number	3
DOIs	https://doi.org/10.1016/0301-0104(84)85061-2
State	Published - Oct 1 1984

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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 RN---X and RHX 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 HX complexes in the vapor phase.",

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AU - Brciz, A.

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AU - Lischka, H.

AU - Schuster, P.

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AB - 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 RN---X and RHX 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 HX complexes in the vapor phase.

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