Correlation of the Chemical Reactivity of Some Tetrazine Derivatives with Their Reactivity toward Ortho-positronium Atoms and Their LUMO Energies

Béla Lévay, András Kotschy, Zoltán Novák

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Abstract

Chemical reaction rate constants of the nucleophilic ortho-positronium (o-Ps) atom with a series of tetrazine derivatives were determined in dimethylformamide (DMF) solutions by positron annihilation lifetime spectroscopy. The observed rate constants are in the range that corresponds to that of the diffusion-controlled reactions. It was shown that this pronounced reactivity of tetrazines toward o-Ps stems from the electron-deficient tetrazine core. The introduction of electron-donating substituents onto the tetrazine ring, as expected, decreases the reactivity of the molecule toward o-Ps. The measured reaction rate constants of o-Ps resulted in a good linear correlation with the calculated LUMO energies of the tetrazines. The reactivity of tetrazines toward o-Ps correlated well also with their reactivity toward classical nucleophiles.

Original languageEnglish
Pages (from-to)1753-1756
Number of pages4
JournalJournal of Physical Chemistry A
Volume108
Issue number10
DOIs
Publication statusPublished - Mar 11 2004

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ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

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