Crystal structure and terahertz spectroscopy of α,α,α', α'-tetrabromo-p-xylene modeled using solid-state density functional theory

Steven Pellizzeri, Tiffany M. Smith, Sean P. Delaney, Timothy M. Korter, Jon Zubieta

Research output: Contribution to journalArticlepeer-review

1 Scopus citations

Abstract

The previously unknown crystal structure of α,α, α',α'-tetrabromo-p-xylene has been determined using single-crystal X-ray diffraction, and it was discovered that the molecular packing primarily involves electrostatic interactions between neighboring molecules. Due to the unusual nature of the packing in this system, the vibrational motions were investigated. The low energy lattice and molecular vibrations unique to molecular crystals were measured in the terahertz (THz) region (10-100 cm -1). These vibrational motions were then reproduced using solid-state density functional theory (DFT) as implemented in CRYSTAL09, and it was found that the majority of the motions in this region involve either whole molecular translation or molecular scissoring.

Original languageEnglish (US)
Pages (from-to)265-271
Number of pages7
JournalJournal of Molecular Structure
Volume1058
Issue number1
DOIs
StatePublished - Jan 24 2014

Keywords

  • CRYSTAL09
  • Single crystal X-ray crystallography
  • Solid-state DFT
  • Terahertz spectroscopy

ASJC Scopus subject areas

  • Analytical Chemistry
  • Spectroscopy
  • Organic Chemistry
  • Inorganic Chemistry

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