Articles written in Journal of Chemical Sciences
Volume 127 Issue 8 August 2015 pp 1491-1496 Regular Articles
The molecular and crystal structure of the adduct NF3·BF3 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−1, respectively, which indicates that it is stable under atmospheric conditions. The crystal form belongs to 𝑃21/𝑐 space group. The calculated large band gap (𝛥 𝐸g) 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.
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