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

    • Fulltext

       

        Click here to view fulltext PDF


      Permanent link:
      https://www.ias.ac.in/article/fulltext/jcsc/127/08/1491-1496

    • 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

    • 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.