Vibrational analysis of the inelastic neutron scattering spectrum of tetracyanoethylene-hexamethylbenzene by electronic structure calculations

Jennifer A. Ciezak, Bruce S. Hudson

Research output: Contribution to journalArticle

7 Scopus citations

Abstract

The vibrational spectrum of the electron donor-acceptor complex formed from tetracyanoethylene and hexamethylbenzene was measured at 15 K by inelastic neutron scattering (INS). Direct analysis of the measured spectra was accomplished using both an isolated complex approximation at the B3LYP/6-31G** theory level and a full periodic representation at the BLYP/dnd theory level. Six intermolecular modes were identified below 100 cm-1. The 165 cm-1 vibrational mode was identified to arise from the TCNE symmetric bend but a small component from the first overtone of v8 was also found. Comparison of the observed and calculated INS spectra revealed that the BLYP/dnd calculations for the crystalline solid provide a good description of the experimental INS spectrum and clearly demonstrates the power of the combined experimental/theoretical approach.

Original languageEnglish (US)
Pages (from-to)195-202
Number of pages8
JournalJournal of Molecular Structure: THEOCHEM
Volume755
Issue number1-3
DOIs
StatePublished - Sep 15 2005

Keywords

  • Electron donor-acceptor complexes
  • Inelastic neutron scattering
  • TCNE-HMB
  • Tetracyanoethylene-Hexamethylbenzene
  • Vibrational spectroscopy

ASJC Scopus subject areas

  • Biochemistry
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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