We found a match
Your institution may have access to this item. Find your institution then sign in to continue.
- Title
Theoretical study on the molecular and crystal structures of nitrogen trifluoride and its adduct with BF.
- Authors
DU, HONGCHEN
- Abstract
The molecular and crystal structure of the adduct NF⋅BF was studied computationally using density functional theory. It shows that the adduct exists in the form of a complex but is not ionic. The heats of formation in the gas and the condensed phase of the adduct are −1266.09 and −1276.37 kJ ⋅mol, respectively, which indicates that it is stable under atmospheric conditions. The crystal form belongs to P2/ c space group. The calculated large band gap (Δ E) of the crystal proves that it is stable. The conduction band (LUCO) is mainly contributed by the p orbital of N atom and the valence band (HOCO) from the p orbital of F atom. [Figure not available: see fulltext.]
- Subjects
CRYSTAL structure; NITROGEN trifluoride; MOLECULAR ecology; BAND gaps; DENSITY functional theory; WEATHER
- Publication
Journal of Chemical Sciences, 2015, Vol 127, Issue 8, p1491
- ISSN
0974-3626
- Publication type
Article
- DOI
10.1007/s12039-015-0857-3