engleski

Computational Study of Reactivity of Guanidine Substituted sym-Tetrazines in Cycloaddition Reactions

With the aim to apply sym-tetrazines (1, 2, 4, 5- tetrazines) in catalyst-free functionalizations of norbornenes (bioorthogonalizations) and preparation of functional organic materials (fullerenes), a systematic computationational study was carried out. In particular, the cycloaddition properties of novel 2-pyridyl-sym- tetrazines bearing a guanidine functional group were studied computationally in inverse electron demand Diels-Alder [4+2] cycloaddition reactions with norbornenes and fullerene C60. Density functional theory calculations (DFT) with B3LYP and M06-2X functionals were carried out employing the 6-31G* and 6-311+G** basis sets.

sym-tetrazines ; cycloaddition ; guanidine

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