Electron paramagnetic resonance study of copper halide tetrazole complexes and the free radicals in irradiated strontium acetate hemihydrate
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Author
Gisch, Robert Gary
Date
1969-06Advisor
Tolles, William M.
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An EPR study of copper halide tetrazole complexes and x-irradiated strontium acetate hemihydrate has been made. The powder spectra of some of the tetrazole complexes exhibited temperature dependent narrowing and broadening. The one-electron population of the copper d orbital involved in bonding to 2-methy l-5-amino tetrazole has been found to be 0.56 and 0.47, respectively for the chloride and bromide complexes. The g value for these two complexes are consistent with the proposed planar polymeric structure for 2-substituted tetrazole- copper complexes. The
species present in single crystals of strontium acetate hemihydrate irradiated and observed at liquid nitrogen temperature to -100 C has a
spectrum of four lines of 1:3:3:1 intensity ratio and aCH3 = 11.0 gauss. Temperature dependent exchange behavior of the spectrum for this species is observed and attributed to a rotating methyl group which was found to
have 6H# = 3.0 + 0.3 kca l and 6S# = 6.0 + 0.3 cal/mole deg for internal rotation. The species present at room temperature has an eight line
spectrum consisting of two 1:3:3:1 intensity ratio patterns with a CH3 = 25.2 and aH - 21.3 gauss. Molecular orbital calculations using the CNDO approximation were performed and possible fragments responsible for these spectra are suggested.
25.2 and
a = 2 1 . 3 gaus s . Molecular orbital calculations using the CNDO
An EPR study of copper halide tetrazole complexes and x- irrad iated strontium acetate hemihydrate
has been made. The powder spectra of some of the tetrazole complexes exhibited temperature
dependent narrowing and broadening. The one-elec tron populat ion of the copper d orbital involved
in bonding to 2-methy l-5-amino tetrazole has been found to be 0.56 and
0.47, respec tively for the chloride and bromide complexes. The g value for these two complexes are
consistent with the proposed planar poly- meric structure for 2-substituted tetrazole- copper
complexes. The
species present in single crystals of strontium acetate hemihydrate ir-
0
radiated and observed at liquid nitrogen temperature to -100 C has a
spectrum of four lines of 1:3:3:1 intensity ratio and aCH3 = 11.0 gauss. Temperature dependent
exchange behavior of the spectrum for this species is observed and attributed to a rotating methyl
group which was found to
have 6H# = 3.0 + 0.3 kca l and 6S# = 6.0 + 0.3 cal/mole deg for internal
- mole
rotation. The species present at room temperature has an eight line
spectrum consisting of two 1:3:3:1 intensity ratio patterns with aCH3 =
H
25.2 and
a = 2 1 . 3 gaus s . Molecular orbital calculations using the CNDO
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