Experimental and theoretical structural/spectroscopical correlation of enterobactin and catecholamide

M. Moreno*, A. Zacarias, L. Velasquez, G. Gonzalez, M. Alegría-Arcos, F. Gonzalez-Nilo, E. K.U. Gross

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review


Here we report the IR spectra of FeEnterobactin in catecholate conformations ([CatFeEB]3−) obtained by DFT calculations using PBE/QZVP and their correlation it with its experimental counterpart [SalH3FeEB]0. Fragments of FeEnterobactin and Enterobactin (H6EB) are elucidated from their MALDI-TOF mass spectrometry, and the dependence of the frontier orbitals (HOMO and LUMO) with the catecholamide dihedral angles of H6EB is reported. The frequency distribution of catecholamide dihedral angle of H6EB was carried-out using molecular dynamics (MD). The data presented enriches the understanding of [CatFeEB]3 and H6EB frequency distribution and reactivity.

Original languageAmerican English
Pages (from-to)2054-2064
Number of pages11
JournalData in Brief
StatePublished - Oct 2018
Externally publishedYes

Bibliographical note

Publisher Copyright:
© 2018


  • Catecholate FeEnterobactin
  • DFT
  • FTIR
  • MD


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