Siderophores are naturally occurring molecules containing hydroxamate groups that can bind to metals. Microbes secrete ferrioxamine siderophores to gather iron from the environment. Unfortunately, the hydroxamate groups in those ferrioxamine siderophores can also bind transuranic metals if present in the environment. Therefore a fundamental understanding of siderophore binding mechanisms could further advance nuclear waste remediation technologies. To that end, siderophore complexation reactions were modeled in the gas and aqueous phases using scalar-relativistic density functional theory. Reaction energies for possible elementary steps in a step-wise reaction mechanism between a variety of truncated siderophores with iron(III) and plutonium(IV) are reported.

Mechanistic investigations of siderophore complexation via density functional theory

249th National Meeting (2015)

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.