Title

First-Principles Electronic Structure Study Of Rhizoferrin And Its Fe(Iii) Complexes

Keywords

Iron transport; Rhizoferrin; Siderophore

Abstract

We have determined the structure and coordination chemistry of rhizoferrin (Rf), which is a particular type of siderophore, and its Fe(III) complexes using density functional theory calculations. Our results show that the Fe(III) ion binds in an octahedral coordination, with a low-spin (S = 1/2) charge-neutral chiral complex having the largest binding energy of the investigated complexes. We have also calculated nuclear magnetic resonance parameters, such as chemical shifts for 1H and 13C, and indirect nuclear spin-spin couplings for 1H-1H and 13C-1H in free Rf and in a low-spin neutral Rf metal complex, as well as nuclear quadrupole interaction parameters, such as asymmetry parameter and nuclear quadrupole coupling constants for 14N. Our calculated values for the chemical shifts for free Rf are in excellent agreement with experimental data while the calculated NMR parameters for Fe(III) complexes are predictions for future experimental work. © 2013 Springer Science+Business Media New York.

Publication Date

12-1-2013

Publication Title

BioMetals

Volume

26

Issue

6

Number of Pages

1003-1012

Document Type

Article

Personal Identifier

scopus

DOI Link

https://doi.org/10.1007/s10534-013-9677-4

Socpus ID

84889055783 (Scopus)

Source API URL

https://api.elsevier.com/content/abstract/scopus_id/84889055783

This document is currently not available here.

Share

COinS