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Stability of the Zwitterionic form of 4-aminopyrimidine HCl and -HBr Complexes: Computational Study

4-아미노피리딘 – HCl, –HBr 복합체에 대한 양자화학적 연구 : 즈비터이온의 안정성

  • Hwang, Tae-Kyu (Collegel of Environmental Science and Applied Chemistry, Kyunghee University) ;
  • Park, Sung-Woo (Collegel of Environmental Science and Applied Chemistry, Kyunghee University) ;
  • Yoon, Young-Sam (Collegel of Environmental Science and Applied Chemistry, Kyunghee University) ;
  • Lee, Sung-Yul (Collegel of Environmental Science and Applied Chemistry, Kyunghee University)
  • Published : 2009.04.20

Abstract

We present calculations for the 4-aminopyrimidine (4AP) – HCl and –HBr complexes. We predict that the charge separated (zwitterionic) form [4AP$H^+-Cl^-$] is not stable, but that [4AP$H^+-Br^-$] is stable enough for experimental detection in gas phase at low temperatures. The latter observation is attributed to smaller dissociation energy of HBr compared with HCl, and to “solvation” of HBr by the amino group in 4AP.

Keywords

Aminopyrimidine – acid complex;Intramolecular solvation

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