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Journal of the Korean Chemical Society (JKCS)

ISSN 1017-2548(Print)
ISSN 2234-8530(Online)
Volume 53, Number 2
JKCSEZ 53(2)
April 20, 2009 

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

4-아미노피리딘 HCl, HBr 복합체에 대한 양자화학적 연구 :즈비터이온의 안정성
Author
Tae Kyu Hwang, Sung Woo Park, Young Sam Yoon, Sungyul Lee*

황태규, 박성우, 윤영삼, 이성렬*
Keywords
아미노피리딘 - 산 복합체, 즈비터이온, 분자내 용매화 , Aminopyrimidine - acid complex, Intramolecular solvation
Abstract
4-아미노피리딘 (4AP)-HCl와 -HBr 복합체에 대한 양자화학적 계산을 수행하였다. 전하분리된 (즈비 터이온) 형태의 [4APH+-Cl-]는 안정하지 않으나, [4APH+-Br-]은 안정하여 저온기체상에서 관찰될 것으로 예 측되었다. 이것은 HCl에 비하여 HBr의 해리에너지가 작다는 사실과, 4AP의 아미노기가 HBr의 “용매”로 작용 한 결과로 해석되었다.

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.

Page
133 - 136
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