Turlik, A., Houk, K. N., & Svatunek, D. (2021). Origin of Increased Reactivity in Rhenium-Mediated Cycloadditions of Tetrazines. Journal of Organic Chemistry, 86(18), 13129–13133. https://doi.org/10.1021/acs.joc.1c01564
Pyridyl tetrazines coordinated to metals like rhenium have been shown to be more reactive in [4 + 2] cycloadditions than their uncomplexed counterparts. Using density functional theory calculations, we found a more favorable interaction energy caused by stronger orbital interactions as the origin of this increased reactivity. Additionally, the high regioselectivity is due to a greater degree of charge stabilization in the transition state, leading to the major product.
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außerhalb der gesamtuniversitären Forschungsschwerpunkte: 50% Computational Materials Science: 50%
