Tris(pyrazol-1-yl)-s-triazine (TPT): X-ray crystallographic, computational, and gas-phase electron diffraction studies

Aurea Echevarría, José Elguero, Antonio L. Llamas-Saiz, Concepción Foces-Foces, György Schultz, István Hargittai

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15 Citations (Scopus)

Abstract

The conformation of the TPT molecule has been analyzed using experimental and computational techniques. The solid-state molecular structure shows similar conformational features to those in the 2-pyrimidine and phenyl derivatives although a different pattern of bond angles in the triazine ring was observed. The AM1 calculations predicted two conformations of comparable stability (ΔE=1.8 kcal/mol) differing in the orientation of one pyrazole ring. While the minimum energy conformation corresponds to a model displaying C3 h symmetry (φ123=0°), the other minimum (φ12=0°, φ3=180°) is close to that observed in the solid state. The electron diffraction results are consistent with a planar or nearly planar conformation in agreement with the preceding studies.

Original languageEnglish
Pages (from-to)255-264
Number of pages10
JournalStructural Chemistry
Volume5
Issue number4
DOIs
Publication statusPublished - Aug 1 1994

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Keywords

  • AM1 semiempirical calculation
  • crystal structure
  • electron diffraction
  • tris(pyrazol-1-yl)-s-triazine

ASJC Scopus subject areas

  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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