The effect of cooperative hydrogen bonding on the OH stretching-band shift for water clusters studied by matrix-isolation infrared spectroscopy and density functional theory

2005 ◽  
Vol 7 (16) ◽  
pp. 3005 ◽  
Author(s):  
Keiichi Ohno ◽  
Mari Okimura ◽  
Nobuyuki Akai ◽  
Yukiteru Katsumoto
Keyword(s):  
Density Functional Theory ◽  
Hydrogen Bonding ◽  
Infrared Spectroscopy ◽  
Density Functional ◽  
Water Clusters ◽  
Matrix Isolation ◽  
Band Shift ◽  
Functional Theory ◽  
Cooperative Hydrogen Bonding

Pyridyl- and Pyridylperoxy Radicals – A Matrix Isolation Study

2014 ◽  
Vol 67 (9) ◽  
pp. 1324 ◽  
Author(s):  
André Korte ◽  
Artur Mardyukov ◽  
Wolfram Sander
Keyword(s):  
Density Functional Theory ◽  
Infrared Spectroscopy ◽  
Density Functional ◽  
Matrix Isolation ◽  
Ring Expansion ◽  
Peroxy Radicals ◽  
Functional Theory ◽  
Flash Vacuum Pyrolysis ◽  
Vacuum Pyrolysis ◽  
Good Agreement

The three isomeric pyridyl radicals 2a–c were synthesised using flash vacuum pyrolysis in combination with matrix isolation and characterised by infrared spectroscopy. The IR spectra are in good agreement with spectra calculated using density functional theory methods. The reaction of the pyridyl radicals 2 with molecular oxygen leads to the formation of the corresponding pyridylperoxy radicals 3a–c. The peroxy radicals 3 are photolabile, and irradiation results in syn–anti isomerisation of 3a and 3b and ring expansion of all three isomers of 3.

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