Theoretical studies on the thermodynamic stability and trimerization of BF 2N 3

The reaction enthalpies for the dismutation of BF 2N 3 to yield BF 3 and B(N 3) 3, dimerization to give [BF 2(N 3)] 2 and trimerization to form [BF 2(N 3)] 3 were calculated ab-initio to obtain an appreciation for the thermodynamic stability of this species. It is shown, that the trimerization react...

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Bibliographic Details
Published inJournal of fluorine chemistry Vol. 111; no. 1; pp. 45 - 47
Main Authors Fraenk, Wolfgang, Klapötke, Thomas M
Format Journal Article
LanguageEnglish
Published Elsevier B.V 2001
Subjects
Ab-initio calculations
Boron difluoride azide
Dimerization
Trimerization
Boron difluoride azide
Trimerization
Dimerization
Ab-initio calculations
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Summary:The reaction enthalpies for the dismutation of BF 2N 3 to yield BF 3 and B(N 3) 3, dimerization to give [BF 2(N 3)] 2 and trimerization to form [BF 2(N 3)] 3 were calculated ab-initio to obtain an appreciation for the thermodynamic stability of this species. It is shown, that the trimerization reaction of BF 2N 3 is preferred over the dismutation and the dimerization reaction. This is in accord with the experimental data, which suggest a trimeric structure.
ISSN:0022-1139
1873-3328
DOI:10.1016/S0022-1139(01)00435-3