Inelastic neutron scattering and periodic DFT studies of crystalline aromatic materials: Biphenylene - A Mills-Nixon molecule

Nina Verdal, Bruce S Hudson

Research output: Contribution to journalArticle

12 Scopus citations

Abstract

The optimized geometry and vibrational frequencies have been determined for biphenylene using isolated molecule and periodic DFT calculations. The results correspond exceedingly well with the observed inelastic neutron scattering spectrum and the structure deduced from X-ray diffraction measurements at 130 K. The extent of agreement shows that this combination of theory and experimental methods is suitable for detection and confirmation of relatively small structural effects whose detection by diffraction studies may be compromised by crystal disorder. In the case of biphenylene this interest stems from the fact that it is the epitomical Mills-Nixon molecule.

Original languageEnglish (US)
Pages (from-to)241-244
Number of pages4
JournalChemical Physics Letters
Volume434
Issue number4-6
DOIs
StatePublished - Feb 5 2007

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ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Spectroscopy
  • Condensed Matter Physics
  • Atomic and Molecular Physics, and Optics
  • Surfaces and Interfaces

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