The boron trifluoride–water complex. A preliminary matrix-isolation infrared spectroscopic and ab initio theoretical study

1988 ◽  
Vol 86 (0) ◽  
pp. 55-64 ◽  
Author(s):  
Deborah G. Evans ◽  
Geoffrey A. Yeo ◽  
Thomas A. Ford
Keyword(s):  
Ab Initio ◽  
Boron Trifluoride ◽  
Theoretical Study ◽  
Matrix Isolation ◽  
Water Complex ◽  
Infrared Spectroscopic

Bent Cyclopenta-2,4-dienylideneketene: Spectroscopic and ab initio Study of Reactive Intermediate

1998 ◽  
Vol 63 (8) ◽  
pp. 1094-1106 ◽  
Author(s):  
Juliusz G. Radziszewski ◽  
Piotr Kaszynski ◽  
Anders Friderichsen ◽  
Jens Abildgaard
Keyword(s):  
Absorption Spectrum ◽  
Ab Initio ◽  
Phthalic Anhydride ◽  
Infrared Absorption ◽  
Triple Bond ◽  
Theoretical Study ◽  
Infrared Absorption Spectrum ◽  
Matrix Isolation ◽  
Reactive Intermediate ◽  
Ab Initio Study

Results of an experimental and theoretical study of cyclopenta-2,4-dienylideneketene (3), a highly unstable reactive intermediate, are reported. The ketene was prepared, under matrix isolation conditions at 4.2 or 10 K, by laser photocarbonylation of 1,2-didehydrobenzene (1) photogenerated earlier from phthalic anhydride (2). FTIR polarization measurements performed on partially photooriented samples of 3 immobilized in solid neon or argon provide infrared transition moment directions for most of the observed vibrations. Experimental results confirm that the ketene is bent, as predicted by ab initio calculations. Utilizing two isotopically modified 3, 3b and 3c, on the basis of the infrared absorption spectrum alone, we have analyzed and assigned its vibrations in a way, which leaves no doubt about the bent ketene structure. This work was motivated by a long standing confusion surrounding the assignments of the vibrations in 1,2-didehydrobenzene (1), especially of its "triple" bond stretch.

Reaction of vinyl radical with oxygen: A matrix isolation infrared spectroscopic and theoretical study

2005 ◽  
Vol 122 (1) ◽  
pp. 014511 ◽  
Author(s):  
Rongjing Yang ◽  
Liang Yu ◽  
Xi Jin ◽  
Mingfei Zhou ◽  
Barry K. Carpenter
Keyword(s):  
Theoretical Study ◽  
Matrix Isolation ◽  
Vinyl Radical ◽  
Infrared Spectroscopic
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