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KMID : 1059520090530020133
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Journal of the Korean Chemical Society
2009 Volume.53 No. 2 p.133 ~ p.136
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Stability of the Zwitterionic form of 4-aminopyrimidine HCl and -HBr Complexes: Computational Study
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Hwang Tae-Kyu
Park Sung-Woo
Yoon Young-Sam
Lee Sung-Yul
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Abstract
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We present calculations for the 4-aminopyrimidine (4AP) - HCl and -HBr complexes. We predict that the charge separated (zwitterionic) form [4APH+ - Cl-] is not stable, but that [4APH+ - 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.
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KEYWORD
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Aminopyrimidine - acid complex, Intramolecular solvation
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