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Cyclopentadienylideneketene: Theoretical confirmation of a key infrared band

✍ Scribed by Anthony P. Scott; Leo Radom

Publisher
Elsevier Science
Year
1992
Tongue
English
Weight
405 KB
Volume
200
Category
Article
ISSN
0009-2614

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📜 SIMILAR VOLUMES

Comment on “Cyclopentadienylideneketene:
Comment on “Cyclopentadienylideneketene: theoretical confirmation of a key infrared band”
✍ Ruifeng Liu; Xuefeng Zhou 📂 Article 📅 1993 🏛 Elsevier Science 🌐 English ⚖ 200 KB

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

Reply to Comment on “Cyclopentadienylide
Reply to Comment on “Cyclopentadienylideneketene: theoretical confirmation of a key infrared band”
✍ Anthony P. Scott; Leo Radom 📂 Article 📅 1993 🏛 Elsevier Science 🌐 English ⚖ 177 KB

In their Comment, Liu and Zhou [ 1 ] question the assignment by us [2] and others [3][4][5][6][7][8][9] of a band in the vicinity of 2085-2090 cm -~ (henceforth referred to for simplicity as the 2089 cm -1 band) to the ketenic stretch of cyclopentadienylideneketene (CPDK, 1) (see fig. 1 ). In this R

Theoretical confirmation of a 4Δ ground
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✍ Charles W. Bauschlicher Jr.; Stephen R. Langhoff 📂 Article 📅 1988 🏛 Elsevier Science 🌐 English ⚖ 532 KB

Large CAS SCF/multireference configuration interaction (MRCI) and modified coupled pair functional (MCPF) calculations are carried out for the "A and 'A states of FeH using very large Gaussian basis sets. At the MCPF level, 3s and 3p correlation preferentially lowers the 'A state by 0.10 eV. Adding