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Density functional theory calculations suggest that  l -glutamyl- l -glutamate [H-Glu-Glu-H] 2–  can act as an efficient chelating ligand in basic beryllium carboxylates of type Be 4 O(RCO 2 ) 6 . An exergonic energy balance of –10.6 kcal mol –1  for the substitution of two [AcO] –  anions by one [H-Glu-Glu-OH] 2–  dianion in Be 4 O(AcO 2 ) 6  has been calculated; for a second and third substitutions, the computed energy release amounts to –9.3, and –11.3 kcal mol –1 . The coordination geometry of the complexes shows a trend toward less deviation from local octahedral symmetry with increasing number of [H-Glu-Glu-OH] 2–  ligands. The implications of these findings for the yet unknown molecular origins of chronic beryllium disease (CBD) are discussed, and a Be 4 O moiety is suggested as the beryllium species engaged in CBD.

zeitschrift für naturforschung b

Glutamyl-glutamate – a tailor-made chelating ligand for the [Be 4 O] 6+  core in basic beryllium complexes and implications on investigations on the origins of chronic beryllium disease