Abstract
By Hartree-Fock-Roothaan method with complete geometry optimization in the basis 6-31G* ab initio calculations of equilibrium geometry and electronic structure were performed for kynurenine C10H12N2O3 and 3-hydroxykynurenine C10H12N2O3 molecules in the singlet ground state and the first triplet excited state. The molecules in the triplet state can react at the oxygen of the carbonyl group adjacent to the aromatic ring by quite different pathway compared to the molecules in the ground singlet state.
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Sudarikov, Y.L., Savvateeva-Popova, E.V., Popov, A.V. et al. Nonempirical Investigation of Equilibrium Geometry and Electronic Structure of Kynurenine and 3-Hydroxykynurenine Molecule. Russian Journal of Organic Chemistry 40, 1136–1139 (2004). https://doi.org/10.1023/B:RUJO.0000045894.44893.7a
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DOI: https://doi.org/10.1023/B:RUJO.0000045894.44893.7a