Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
9590537 | Journal of Molecular Structure: THEOCHEM | 2005 | 8 Pages |
Abstract
The vibrational spectrum of the electron donor-acceptor complex formed from tetracyanoethylene and hexamethylbenzene was measured at 15Â 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 100Â cmâ1. The 165Â cmâ1 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.
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Authors
Jennifer A. Ciezak, Bruce S. Hudson,