Carboxylic acid dianions (fumarate, maleate and succinate) play a role in coordination chemistry and to some extent also in the biochemistry of body cells. An HZB team at BESSY II has now analysed their electronic structures using RIXS in combination with DFT simulations. The results provide information not only on electronic structures but also on the relative stability of these molecules which can influence an industry’s choice of carboxylate dianions, optimizing both the stability and geometry of coordination polymers.
Now, a team at HZB led by Prof. Alexander Föhlisch has elucidated the influence of the electronic structure on the stability of fumarate, maleate and succinate dianions. “We analysed these compounds at BESSY II with two different, very powerful methods,” says Dr Viktoriia Savchenko, first author of the study. X-ray absorption spectroscopy (XAS) can be used to investigate the unoccupied electronic states of a system, while resonant inelastic X-ray scattering (RIXS) provides information about the occupied highest orbitals and about interactions between the HOMO-LUMO orbitals. The results can be related to macroscopic properties, especially stability.
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Image: Molecular geometry structures of the trans- and cis-isomers fumarate and maleate (above, left to right) together with their hydrogenated molecule, succinate dianions (below).
Credit: HZB