Experimental and theoretical structural/spectroscopical correlation of enterobactin and catecholamide

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.