Large blueshift of the H–Kr stretching frequency of HKrCl upon complexation with N2

Abstract

Interaction between HKrCl and N2 is investigated in a low temperature Kr matrix and by using ab initio calculations. Two configurations of the HKrCl⋯N2 complex are found both computationally and experimentally. The complexes show large monomer-to-complex blueshifts (+112.9 and +32.4 cm−1 experimentally) of the H–Kr stretching vibration mode. The large blueshifts are attributed to the enhanced (HKr)+Cl− ion-pair character of complexed HKrCl resulting in stronger H–Kr covalent bonding.