Cyclopentadienylideneketene - Theoretical Confirmation of a Key Infrared Band - Comment.
by Liu, R. F.; Zhou, X. F.
Ab initio calculations indicate that the perdeuterium isotope shift of the ketenic stretching mode of cyclopentadienylideneketene is less than 1 cm-1, which disagrees with the observed shift (9 cm-1) of the strong IR band at about 2100 cm-1 in the matrix IR spectrum of o-benzyne. As the calculated isotope shift is more accurate than the calculated frequency itself, until the discrepancy is resolved, the ab initio results of Scott and Radom should not be considered a conclusive confirmation for the assignment of the IR absorption band at 2085 cm-1, seen in the infrared spectrum of o-benzyne, to the ketenic stretching mode of cyclopentadienylideneketene.
- Journal
- Chemical Physics Letters
- Volume
- 212
- Issue
- 6
- Year
- 1993
- Start Page
- 702-704
- URL
- https://dx.doi.org/10.1016/s0009-2614(08)80017-6
- ISBN/ISSN
- 1873-4448; 0009-2614
- DOI
- 10.1016/s0009-2614(08)80017-6