ISSN:
0894-3230
Keywords:
Chemistry
;
Theoretical, Physical and Computational Chemistry
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
,
Physics
Notes:
The gas-phase basicities of 3,4,5-tri-tert-butylpyrazole (I) and 1,3,4,5-tetra-tert-butyl-pyrazole (II) were measured by Fourier transform ion cyclotron resonance spectrometry. The x-ray molecular structures of I·HCl (a monohydrate) and II were determined. A clear lack of planarity is present in the pyrazole rings because of the steric effects of the tert-butyl substituents. The Csp3 atom bonded to N-1, C-3, C-4 and C-5 atoms deviates significantly from the pyrazole plane, as expected on the basis of semi-empirical AM1 calculations. In I·HCl, the molecules form dimers through symmetry centres in which the chlorine atom and the water molecules play an important role.
Additional Material:
3 Ill.
Type of Medium:
Electronic Resource
Permalink