ORGN 421 |
Photochemistry and spectroscopy of C2NH isomers
| Wendy A. deProphetis1, Robert J. McMahon1, Christopher S. Simmons2, and John F. Stanton2. (1) Department of Chemistry, University of Wisconsin, Madison, WI 53706, (2) Department of Chemistry, University of Texas, Austin, TX 78712, Austin, TX 78712 |
The C2NH potential energy surface has been investigated through a combined matrix isolation and computational study. Of the C2NH isomers, cyanocarbene (1) has been detected in the interstellar medium, and isocyanocarbene (2) and azacyclopropenylidene (3) are likely candidates. Cyanocarbene (1), isocyanocarbene (2), and azacyclopropenylidene (3) were identified via infrared and UV/vis spectroscopy and 1 by ESR spectroscopy. Singlet 2 exhibited a complex series of absorptions in the visible and near IR regions of its electronic spectrum, which are potentially relevant to the problem of the astronomically observed diffuse interstellar bands. Optimized geometries, frequencies, and computed electronic spectra (CCSD(T)/PVTZ) were obtained for all isomers. Labeling studies also provided insight into the rearrangements of C2NH isomers. |
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Physical Organic, Materials, Heterocycles, Aromatics, Metal-Mediated Reactions
8:00 PM-10:00 PM, Tuesday, September 9, 2003 Hilton New York -- Americas Hall 1, Poster
Division of Organic Chemistry
The 226th ACS National Meeting, New York, NY, September 7-11, 2003
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