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 [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.