Isomers of (L)-Diiodotyrosine - A DFT Treatise

Abstract

(L)-Diiodotyrosine isomers are considered within the realm of density functional theory at the level of B3LYP/6-311+G(d,p). Their zwitter ionic forms are considered as well. All the structures are electronically stable, have exothermic heat of formation and favorable Gibbs free energy of formation values. Within the limitations of the method the zwitter ionic forms are not different from the corresponding parent structures in the vacuum conditions and no hydrogen bonding seems to exist between the NH2 and COOH groups. Some structural, quantum chemical and spectral data have been collected and discussed.