Unraveling the Conformational Landscape of Triallyl Phosphate: Matrix Isolation Infrared Spectroscopy and Density Functional Theory Computations

2015 ◽  
Vol 119 (17) ◽  
pp. 4017-4031 ◽  
Author(s):  
N. Ramanathan ◽  
C. V. S. Brahmmananda Rao ◽  
K. Sankaran ◽  
K. Sundararajan
Keyword(s):  
Density Functional Theory ◽  
Infrared Spectroscopy ◽  
Density Functional ◽  
Matrix Isolation ◽  
Functional Theory ◽  
Conformational Landscape ◽  
Density Functional Theory Computations

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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