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

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    • Keywords


      Molecular; crystal; structure; property; theoretical study.

    • Abstract


      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.

    • Author Affiliations


      Hongchen Du1 2 3

      1. School of Science, Zhejiang A & F University, Linan, 311300, China
      2. Zhejiang Provincial Key Laboratory of Chemical Utilization of Forestry Biomass, Zhejiang A & F University, Lin'an, 311300, China
      3. Weifang University of Science and Technology, Jinguang Street 1299, Shouguang, 262700, China
    • Dates

  • Journal of Chemical Sciences | News

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