Wydział Chemii

Dawid Gąszowski

Marek Ilczyszyn

2013

Chemical Physics Letters

556

59-64

10.1016/j.cplett.2012.11.083

Naukowa

Angielski

Artykuł

H-bonding-like interactions between AH acids and Ne, Ar, Kr and Xe are examined by analysis of predicted A–H⋯Rg geometry, energy, A–H stretching vibration (CCSD(T) level) as well as assumed proton affinitiy, pKa, polarizability and chemical hardness of the complex components. The Kr and Xe systems are described as mostly the acid–base contacts and reveal properties of typical H-bonded complexes. These contacts are also influenced by structural factors. Properties of the Ne contacts are qualitatively different. The A–H⋯Xe complexes can be divided into stronger and weaker ones using the ¹²⁹Xe chemical shift as the criterion.

http://dx.doi.org/10.1016/j.cplett.2012.11.083

http://www.elsevier.com