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

Journal of the Korean Chemical Society

Sungyul Lee¹  Young Sam Yoon¹  Tae Kyu Hwang¹  Sung Woo Park¹ 

关键词: Intramolecular solvation;   

DOI  :  

学科分类：化学（综合）

来源: Korean Chemical Society

【 摘 要 】

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.

【 授权许可】

Unknown