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E/Z conformation and the vibrational spectroscopy of Me2NN(O)=NOMe

  1. Author:
    Bohle, D. S.
    Ivanic, J.
    Saavedra, J. E.
    Smith, K. N.
    Wang, Y. N.

  2. Author Address

    McGill Univ, Dept Chem, Montreal, PQ H3A 2K6, Canada. NCI, SAIC Frederick, Adv Biomed Comp Ctr, Frederick, MD 21702 USA. NCI, SAIC Frederick, Basic Res Program, Chem Sect, Frederick, MD 21702 USA Bohle, DS, McGill Univ, Dept Chem, Montreal, PQ H3A 2K6, Canada
    1. Year: 2005
    2. Date: DEC 15
  2. Journal: Journal of Physical Chemistry A
    1. 109
    2. 49
    3. Pages: 11317-11321
  4. Type of Article: Article
  1. Abstract:

    The simple neutral diazenium diolate, O-2-methyl-1-(N,N-dimethylamino)diazen-1-ium-1,2-diolate, [Me2NN(O)= NOMe], was experimentally examined by vibrational spectroscopy and the results compared to the theoretically calculated values in an effort to detect both Z and E conformers which result from the stereochemistry of the N=N multiple bond. Room-temperature Raman and infrared spectra were measured and the results compared with the values calculated theoretically with MP2 and density functional techniques (B3LYP). An analysis of the observed frequencies suggests that, down to a detection limit of about (1)/(1000), only a small quantity of trans (E) diazeniumdiolate, < 0.05%, may be present at room temperature

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  1. View record in Web of Science®
  2. WOS: 000233850900028

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