Computerized modeling of intermediate compounds formed during thermal decomposition of gadolinium nitrate hydrate

It was shown that after partial dehydration occurs a simultaneous condensation of four mol of initial monomer Gd(NO 3 ) 3 · 6H 2 O into a tetramer Gd 4 O 4 (NO 3 ) 4 . The heterocycle containing 4 gadolinium atoms gradually loses N 2 O 5 and, through the formation of unstable oxynitrates, is transfo...

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Bibliographic Details
Published in:Russian Journal of Physical Chemistry A 2012-11, Vol.86 (11), p.1659-1663
Main Authors: Melnikov, P. P., Nascimento, V. A., Zanoni Consolo, L. Z.
Format: Article
Language:English
Subjects:
Chemical Kinetics and Catalysis
Chemistry
Chemistry and Materials Science
Physical Chemistry
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Summary:It was shown that after partial dehydration occurs a simultaneous condensation of four mol of initial monomer Gd(NO 3 ) 3 · 6H 2 O into a tetramer Gd 4 O 4 (NO 3 ) 4 . The heterocycle containing 4 gadolinium atoms gradually loses N 2 O 5 and, through the formation of unstable oxynitrates, is transformed into Gd 2 O 3 . The interatomic distances and angles were calculated using the molecular mechanics method. The comparison of the potential energies of consecutive oxyphosphates permitted an evaluation of their stability. The models of intermediate oxynitrates represent a reasonably good approximation to the real structures and a proper interpretation of experimental data.
ISSN:0036-0244
1531-863X
DOI:10.1134/S0036024412110180