On the Structure of Metal Oxalate Anions: Theory and Experiment

Abstract

Anionic metal-oxalate complexes have been generated in the gas phase and an attempt at determining plausible structures were made. Two different experimental techniques were coupled to mass spectrometry: Infrared Multiphoton Dissociation (IRMPD) and ion mobility. Both techniques were compared to theoretical structures calculated using various levels of theory. With the use of IRMPD, frequencies were generated for each complex and compared to theoretical frequencies. Plausible structures for all complexes were found using the M-series of density functional levels of the theory when the 6-311+gd basis set was used and Bhandhlyp functional was appropriate for the lanl2dz basis set. Using ion mobility allowed for collision cross-sections to be calculated and compared to theoretical collision cross-sections of the various structures. Unfortunately no plausible structures were determined using this technique due to a lack of calibrants for the negative mode of ion mobility.