Experimental and theoretical structural/spectroscopical correlation of enterobactin and catecholamide

Abstract 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 [SalH 3 FeEB] 0 . Fragments of FeEnterobactin and Enterobactin (H 6 EB) are elucidated from their MALDI-TOF mass spectrometry, and the dependence of the frontier orbitals (HOMO and LUMO) with the catecholamide dihedral angles of H 6 EB is reported. The frequency distribution of catecholamide dihedral angle of H 6 EB was carried-out using molecular dynamics (MD). The data presented enriches the understanding of [CatFeEB] 3 − and H 6 EB frequency distribution and reactivity.