ISSN:
1572-9001
Keywords:
tris(pyrazol-1-yl)-s-triazine
;
crystal structure
;
electron diffraction
;
AM1 semiempirical calculation
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
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 displayingC 3h symmetry (φ 1=φ 2=φ 3=0°), the other minimum (φ 1=φ 2=0°,φ 3=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.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/BF02275498
Permalink