Chaudhuri, Rajat K. ; Krishnamachari, S. L. N. G. (2008) Theoretical study on the electronic states of formylcarbene (HC·CHO) and triplet ketene (H2CCO) and the ultraviolet absorption spectra attributable to these molecules Journal of Physical Chemistry A, 112 (18). pp. 4399-4404. ISSN 1089-5639
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Official URL: http://pubs.acs.org/doi/abs/10.1021/jp712172d
Related URL: http://dx.doi.org/10.1021/jp712172d
Abstract
The adiabatic energies, vibrational frequencies, and geometries of the ground and excited electronic states of formylcarbene and the triplet electronic states of ketene are calculated employing the state-of-the art ab initio methods. With the help of these calculations, certain ultraviolet (UV) absorption bands observed in the flash photolysis of oxazole and iso-oxazole are assigned to formylcarbene and triplet ketene.
| Item Type: | Article |
|---|---|
| Source: | Copyright of this article belongs to American Chemical Society. |
| ID Code: | 23393 |
| Deposited On: | 25 Nov 2010 09:07 |
| Last Modified: | 04 Jun 2011 03:52 |
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