Stability of the Zwitterionic form of 4-aminopyrimidine HCl and -HBr Complexes: Computational Study
1
조회
0
다운로드
0
인용
0
참고문헌
키워드
초록
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.
Abstract
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.
참고문헌 (22)
- Zwier, T. S, , Annu. Rev. Phys. Chem., 47, pp.205~ (1996)
- Janzen, Ch, , J. Chem. Phys., 110, pp.9898~ (1999)
- Watanabe, H, , J. Chem. Phys., 105, pp.420~ (1996)
- Tarakeshwar, P, , J. Chem. Phys., 115, pp.6001~ (2001)
- Tarakeshwar, P, , J. Chem. Phys., 114, pp.4016~ (2001)
- Jockusch, R. A, , J. Phys. Chem. A,, 105, pp.10929~ (2001)
- Wickleder, C, , J. Chem. Phys., 116, pp.1850~ (2002)
- Desfrancois, C, , J. Chem. Phys., 102, pp.4952~ (1995)
- Ahn, D.-S, , J. Phys. Chem. A, 107, pp.131~ (2003)
- Ahn, D.-S, , Journal of Chemical Physics, 122, pp.084310~ (2005)
- Ahn, D.-S, , J. Phys. Chem. B, 107, pp.14109~ (2003)
- Kim, H.-S, , J. Phys. Chem. A, 111, pp.8007~ (2007)
- Im, S, , J. Phys. Chem. A, 112, pp.9767~ (2008)
- Doo-Sik Ahn, "Computational Study of Hydrogen Bonding in Phenol-acetonitrile-water Clusters", Bulletin of the Korean Chemical Society, 25(8), pp.1161~1164 (2004), 대한화학회
- Doo-Sik Ahna, "Density Functional Theory Study of Acetonitrile -Water Clusters: Structures and Infrared Frequency Shifts", Bulletin of the Korean Chemical Society, 28(5), pp.725~729 (2007), 대한화학회
- Xu, S, , J. Chem. Phys., 119, pp.10696~ (2003)
- Asada, T, "2005", J. Phys. Chem. A, 109, pp.1821~ (2005), 109
- Li, R.-J, , Chem. Phys. Lett, 372, pp.893~ (2003)
- Goodwin, E. J, , Chem. Phys. Lett, 131, pp.319~ (1986)
- Lee, C, , Phys. Rev. B, 37, pp.785~ (1988)
- Becke, A. D, , J. Chem. Phys., 98, pp.5648~ (1993)
- Frisch, M. J, (2003), Gaussian, Inc.