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(A) Rate constants of the reaction involving cyclopropene or TCO with selected tetrazines. (B) M06–2X/6–31G(d)-optimized transition-state structures for the tetrazine ligation and M06–2X/6–311+G(d,p)//6–31G(d)-computed activation free energies in water and relative rate constants. (C) Chemical structure of cyclopropene tags.
