Theoretical studies on the thermodynamic stability and trimerization of BF2N3

Authors
Fraenk, W Klapotke, TM
Citation
W. Fraenk et Tm. Klapotke, Theoretical studies on the thermodynamic stability and trimerization of BF2N3, J FLUORINE, 111(1), 2001, pp. 45-47
Citations number
30
Categorie Soggetti
Inorganic & Nuclear Chemistry
Journal title
JOURNAL OF FLUORINE CHEMISTRY
ISSN journal
00221139 → ACNP
Volume
111
Issue
1
Year of publication
2001
Pages
45 - 47
Database
ISI
SICI code
0022-1139(20010928)111:1<45:TSOTTS>2.0.ZU;2-G
Abstract
The reaction enthalpies for the dismutation of BF2N3 to yield BF3 and B(N-3 )(3), dimerization to give [BF2(N-3)](2) and trimerization to form [BF2(N-3 )](3) were calculated ab-initio to obtain an appreciation for the thermodyn amic stability of this species. It is shown, that the trimerization reactio n of BF2N3 is preferred over the dismutation and the dimerization reaction. This is in accord with the experimental data, which suggest a trimeric str ucture. (C) 2001 Elsevier Science B.V. All rights reserved.