Comment on “Cyclopentadienylideneketene: theoretical confirmation of a key infrared band”

✍ Scribed by Ruifeng Liu; Xuefeng Zhou

• Publisher: Elsevier Science
• Year: 1993
• Tongue: English
• Weight: 200 KB
• Volume: 212
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/s0009-2614(08)80017-6

✦ Synopsis

Ab initio calculations indicate that the perdeuterium isotope shift of the ketenic stretching mode of cyclopentadienylideneketene is less than l cm-~, which disagrees with the observed shift (9 cm-~ ) of the strong IR band at about 2100 cm-~ in the matrix IR spectrum of o-bcnzyne. 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 -~, seen in the infrared spectrum of o-benzyne, to the ketenic stretching mode of cyclopentadienylideneketene.