The impact of desferrioxamine B on uranium precipitation in alkaline and saline solutions

The research hypothesis proposed in this dataset is that siderophores can keep uranium VI in solution under alkaline (pH 11.5) and saline (0.1 M NaCl) solutions. We conducted stirred batch reactor experiments over 3 days with 42 micromoles/litre Uranium VI and 0, 4.2, 42, 130, and 420 micromoles/litre desferrioxamine B (a representative siderophore). We then conducted stirred batch reactor experiments over 2 months to test whether the interactions were stable as organic molecules can degrade in alkaline solutions. In both cases we filtered samples with 0.2 micrometre through to 1 micrometre pore size filters to remove U solids from solution, analysed the resulting filtrate for U concentration using ICP-MS, and then plotted the filtrate U concentration/initial U concentration (C/C0) against time. We then explored the local binding mode of potential uranium-desferrioxamine B by exploring the relative stability of uranium-hydroxamate complexes, as hydroxamate is the reactive functional group in hydroxamate. We also provide an example input file (.gjf), and output files (.log and .fchk). Details on the methodologies can be found in the methods tab of each spreadsheet.