Publications by authors named "Monika A Kaczmarek"

Nitrogenases catalyse nitrogen fixation to ammonia on a multinuclear Fe-Mo centre, but their mechanism and particularly the order of proton and electron transfer processes that happen during the catalytic cycle is still unresolved. Recently, a unique biomimetic mononuclear iron model was developed using tris(phosphine)borate (TPB) ligands that was shown to convert N into NH . Herein, we present a computational study on the [(TPB)FeN ] complex and describe its conversion into ammonia through the addition of electrons and protons.

View Article and Find Full Text PDF