Binding energies of hydrated cobalt hydroxide ion complexes: A guided ion beam and theoretical investigation

作者：Coates Rebecca A; Armentrout P B

来源：Journal of Chemical Physics, 2017, 147(6): 064305.

DOI：10.1063/1.4991557

The sequential bond energies of CoOH+(H2O)(x) complexes, where x = 1-4, are measured by threshold collision-induced dissociation using a guided ion beam tandem mass spectrometer. The primary dissociation pathway for all reactants consists of loss of a single water molecule. This is followed by the sequential loss of additional water molecules at higher collision energies for the x = 2-4 complexes, whereas the x = 1 reactant loses the OH ligand competitively with the H2O ligand. The kinetic energy dependent cross sections for dissociation of CoOH+(H2O)(x) complexes are modeled to obtain 0 and 298 K binding energies. Our experimental results agree well with theoretically determined bond dissociation energies (BDEs) at the B3LYP, B3LYP-GD3BJ, B3P86, and MP2(full) levels of theory with a 6-311+G(2d, 2p) basis set using geometries and vibrational frequencies determined at the B3LYP/6-311+G(d, p) level. Thermochemical information for the loss of OH from CoOH+(H2O)(x) where x = 0-4 is also derived by combining the present experimental HO-Co+(H2O) and water loss BDEs from CoOH+(H2O)(x) with those for Co+(H2O)(y) from the literature. These BDEs are also compared to theory with mixed results. Published by AIP Publishing.

• 出版日期2017-8-14