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Raman spectra and simulation of cis‐ and trans ‐cyclooctene for conformational analysis compared to inelastic neutron scattering
Author(s) -
Kulterer Martin R.,
Hudson Bruce S.
Publication year - 2010
Publication title -
journal of raman spectroscopy
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.748
H-Index - 110
eISSN - 1097-4555
pISSN - 0377-0486
DOI - 10.1002/jrs.2563
Subject(s) - raman spectroscopy , cyclooctene , inelastic neutron scattering , chemistry , spectral line , inelastic scattering , crystallography , infrared , neutron scattering , nuclear magnetic resonance , neutron , analytical chemistry (journal) , molecular physics , scattering , physics , optics , nuclear physics , organic chemistry , astronomy , catalysis
Simulated and measured Raman spectra are used to determine the molecular conformation of trans ‐cyclooctene. This is the first reported Raman spectrum of this highly strained species. A crown structure results in a computed Raman spectrum, which is in good agreement with the experiment; a chair structure does not. Comparison is made with the case of cis ‐cyclooctene. The computed structure and limitations of the method of conformational analysis are discussed. In particular, the relative merits of Raman spectroscopy in comparison with infrared and inelastic neutron scattering (INS) are evaluated using computed spectra for all three methods and comparison of the observed INS for cis ‐cyclooctene with that computed for two conformations. It is concluded that the combination of computed and observed Raman spectra provides a useful method for conformational analysis for cases of this type. Copyright © 2010 John Wiley & Sons, Ltd.