scholarly journals Modeling solvent effects on electron-spin-resonance hyperfine couplings by frozen-density embedding

2005 ◽  
Vol 123 (11) ◽  
pp. 114101 ◽  
Author(s):  
Johannes Neugebauer ◽  
Manuel J. Louwerse ◽  
Paola Belanzoni ◽  
Tomasz A. Wesolowski ◽  
Evert Jan Baerends
Keyword(s):  
Electron Spin Resonance ◽  
Electron Spin ◽  
Solvent Effects ◽  
Spin Resonance ◽  
Hyperfine Couplings

The Photochemically Produced Ketyl of Perfluorobenzophenone: Electron Spin Resonance Studies of Solvent Effects

1973 ◽  
Vol 51 (19) ◽  
pp. 3211-3216 ◽  
Author(s):  
Frederick Peter Sargent ◽  
Marshall Grant Bailey
Keyword(s):  
Electron Spin Resonance ◽  
Equilibrium Constant ◽  
Mole Fraction ◽  
Electron Spin ◽  
Solvent Effects ◽  
Chemical Exchange ◽  
Solvent Molecule ◽  
Solvent Mixtures ◽  
Ketyl Radical ◽  
Spin Resonance

The ketyl radical is formed when solutions of perfluorobenzophenone are photolyzed with u.v. light. The radical was identified by electron spin resonance (e.s.r.) studies of the effects of solvent, temperature, chemical exchange, and deuteration on the spectra. Solvent mixtures of cyclohexane and ethanol gave spectra which were very sensitive to the mole fraction of alcohol in the range 0–1%. An equilibrium constant for solvent molecule exchange has been deduced.

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