• Hongchen Du

      Articles written in Journal of Chemical Sciences

    • Theoretical study on the molecular and crystal structures of nitrogen trifluoride and it's adduct with BF3

      Hongchen Du

      More Details Abstract Fulltext PDF

      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.

  • Journal of Chemical Sciences | News

    • Editorial Note on Continuous Article Publication

      Posted on July 25, 2019

      Click here for Editorial Note on CAP Mode

© 2017-2019 Indian Academy of Sciences, Bengaluru.