화학공학소재연구정보센터
Chemical Physics Letters, Vol.556, 59-64, 2013
Hydrogen bonding to xenon: A comparison with neon, argon and krypton complexes
H-bonding-like interactions between AH acids and Ne, Ar, Kr and Xe are examined by analysis of predicted A-H center dot center dot center dot 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 center dot center dot center dot Xe complexes can be divided into stronger and weaker ones using the Xe-129 chemical shift as the criterion. (C) 2012 Elsevier B. V. All rights reserved.