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 (φ1=φ2=φ3=0°), the other minimum (φ1=φ2=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.
- AM1 semiempirical calculation
- crystal structure
- electron diffraction
ASJC Scopus subject areas
- Condensed Matter Physics
- Physical and Theoretical Chemistry