Relative Stability and Structure of Dihydro-1,2,4-triazines: A Theoretical Study

József Nagy, József Nyitrai, István Vágó, G. Csonka

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Abstract

A brief survey is given on the synthesis and structure elucidation for dihydro-1,2,4-triazines. The relative stability of nine possible dihydro-1,2,4-triazines and three dihydrotriazinium cations is studied at HF, MP2, generalized gradient approximation DFT, and CBS-4 levels of theory. The structural consequences of the inclusion of the electron correlation are also given. We attempt to rationalize the experimental findings using high-quality theoretical results. The quantum chemical calculations support that the most stable isomer is the 2,5-dihydro-1,2,4-triazine and all the other relatively stable isomers have been experimentally identified correctly. Several experimental papers report structures that have been proved to be nonexistent. These structures have energy that is too high according to the best-quality calculations.

Original languageEnglish
Pages (from-to)5824-5830
Number of pages7
JournalJournal of Organic Chemistry
Volume63
Issue number17
Publication statusPublished - Aug 21 1998

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Isomers
Electron correlations
Discrete Fourier transforms
Cations
1,2,4-triazine

ASJC Scopus subject areas

  • Organic Chemistry

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Relative Stability and Structure of Dihydro-1,2,4-triazines : A Theoretical Study. / Nagy, József; Nyitrai, József; Vágó, István; Csonka, G.

In: Journal of Organic Chemistry, Vol. 63, No. 17, 21.08.1998, p. 5824-5830.

Research output: Contribution to journalArticle

Nagy, József ; Nyitrai, József ; Vágó, István ; Csonka, G. / Relative Stability and Structure of Dihydro-1,2,4-triazines : A Theoretical Study. In: Journal of Organic Chemistry. 1998 ; Vol. 63, No. 17. pp. 5824-5830.
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