Isomers of (L)-Diiodotyrosine - A DFT Treatise

  • Lemi Türker Department of Chemistry, Middle East Technical University, Üniversiteler, Eskişehir Yolu No: 1, 06800 Çankaya/Ankara, Turkey
Keywords: 3,5-diiodotyrosine, DIT, thyroid hormones, diiodotyrosine isomers, DFT


(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.


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How to Cite
Türker, L. (2021). Isomers of (L)-Diiodotyrosine - A DFT Treatise . Earthline Journal of Chemical Sciences, 5(2), 347-361.