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Theoretical study on the molecular and crystal structures of nitrogen trifluoride and its adduct with BF3

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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 (ΔE g) 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.

The adduct NF3·BF3 exists as a complex but is not ionic. The heat of formation of the gas (–1266.09 kJ·mol–1) is slightly higher than the condensed phase (–1276.37 kJ·mol–1). Its crystal form belongs to P21/c space group. The calculated large band gap (6.06 eV) proves that the crystal is stable.

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Acknowledgements

This work was supported by Research and development Foundation (2012FR057, 2013FR019 and 2013FK026) of Zhejiang A & F University.

We are grateful for the technical support and computer time at the Sugon server of the computer centre of Nanjing University of Science & Technology.

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  1. HONGCHEN DU

    Present address: Weifang University of Science and Technology, Jinguang Street 1299, Shouguang, 262700, China

Authors and Affiliations

  1. School of Science, Zhejiang A & F University, Linan, 311300, China

    HONGCHEN DU

  2. Zhejiang Provincial Key Laboratory of Chemical Utilization of Forestry Biomass, Zhejiang A & F University, Lin’an, 311300, China

    HONGCHEN DU

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DU, H. Theoretical study on the molecular and crystal structures of nitrogen trifluoride and its adduct with BF3 . J Chem Sci 127, 1491–1496 (2015). https://doi.org/10.1007/s12039-015-0857-3

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