Origin of Increased Reactivity in Rhenium-Mediated Cycloadditions of Tetrazines.
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ABSTRACT: 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.
SUBMITTER: Turlik A
PROVIDER: S-EPMC8453624 | biostudies-literature |
REPOSITORIES: biostudies-literature
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