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  Lone-pair interactions and photodissociation of compressed nitrogen trifluoride

Kurzydłowski, D., Wang, H. B., Troyan, I. A., & Eremets, M. I. (2014). Lone-pair interactions and photodissociation of compressed nitrogen trifluoride. The Journal of Chemical Physics, 141(6): 064706. doi:10.1063/1.4892583.

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Kurzydłowski, D.1, Author
Wang, H. B.1, Author
Troyan, I. A.2, Author           
Eremets, M. I.2, Author           
Affiliations:
1external, ou_persistent22              
2Biogeochemistry, Max Planck Institute for Chemistry, Max Planck Society, ou_1826286              

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 Abstract: High-pressure behavior of nitrogen trifluoride (NF3) was investigated by Raman and IR spectroscopy at pressures up to 55 GPa and room temperature, as well as by periodic calculations up to 100 GPa. Experimentally, we find three solid-solid phase transitions at 9, 18, and 39.5 GPa. Vibrational spectroscopy indicates that in all observed phases NF3 remains in the molecular form, in contrast to the behavior of compressed ammonia. This finding is confirmed by density functional theory calculations, which also indicate that the phase transitions of compressed NF3 are governed by the interplay between lone-pair interactions and efficient molecule packing. Although nitrogen trifluoride is molecular in the whole pressure range studied, we show that it can be photodissociated by mid-IR laser radiation. This finding paves the way for the use of NF3 as an oxidizing and fluorinating agent in high-pressure reactions. (C) 2014 AIP Publishing LLC.

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 Dates: 2014
 Publication Status: Published online
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 Identifiers: ISI: 000340713700047
DOI: 10.1063/1.4892583
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Title: The Journal of Chemical Physics
  Other : J. Chem. Phys.
Source Genre: Journal
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Publ. Info: Woodbury, N.Y. : American Institute of Physics
Pages: - Volume / Issue: 141 (6) Sequence Number: 064706 Start / End Page: - Identifier: ISSN: 0021-9606
CoNE: https://pure.mpg.de/cone/journals/resource/954922836226