On the thermal unimolecular decomposition of the cyclohexoxy radical--an experimental and theoretical study

Physical Chemistry Chemical Physics : PCCP
Oliver WelzMatthias Olzmann

Abstract

The kinetics of the thermal unimolecular decomposition of the cyclohexoxy radical (c-C(6)H(11)O) was experimentally studied, and the results were analyzed in terms of statistical rate theory with molecular and transition state data from quantum chemical calculations. Laser flash photolysis of cyclohexylnitrite at 351 nm was used to produce c-C(6)H(11)O radicals, and their concentration was monitored by laser-induced fluorescence after excitation at 356.2 or 365.2 nm. The experiments were performed at temperatures ranging from 293 to 341 K and pressures between 5 and 55 bar with helium as the bath gas. Over the whole temperature range, biexponential profiles were observed, which is an indication of a consecutive reaction with a pre-equilibrium. From our quantum chemical calculations, it follows that this pre-equilibrium corresponds to the reversible ring-opening via beta-C-C bond fission to form the 6-oxo-1-hexyl radical (l-C(6)H(11)O), c-C(6)H(11)O <--> l-C(6)H(11)O (1,-1). The following temperature-dependent rate coefficients were deduced with an estimated uncertainty of +/-30%: k(1)(T) = 3.80 x 10(13) exp(-50.1 kJ mol(-1)/RT) s(-1) and k(-1)(T) = 3.02 x 10(8) exp(-23.8 kJ mol(-1)/RT) s(-1); a pressure dependence was not obser...Continue Reading

References

Dec 11, 2003·Chemical Reviews·Roger Atkinson, Janet Arey
Dec 11, 2003·Chemical Reviews·John J OrlandoTimothy J Wallington
Jul 23, 2004·The Journal of Chemical Physics·Lily ZuTerry A Miller

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Citations

Dec 3, 2008·The Journal of Chemical Physics·Wim KlopperMatthias Olzmann
Mar 3, 2012·The Journal of Physical Chemistry. a·Qijun WuWeihai Fang
Jun 15, 2012·The Journal of Physical Chemistry. a·Oliver Welz, Matthias Olzmann
Aug 7, 2013·The Journal of Physical Chemistry. a·Cornelie BänschMatthias Olzmann
Nov 4, 2008·Physical Chemistry Chemical Physics : PCCP·Gernot FriedrichsMatthias Olzmann
Apr 14, 2011·Physical Chemistry Chemical Physics : PCCP·Mohammed S AlamWilliam J Bloss
Mar 18, 2015·The Journal of Physical Chemistry. a·Haiyan HaoLily Zu
Apr 16, 2016·Physical Chemistry Chemical Physics : PCCP·J C Lizardo-HuertaR Fournet
Nov 3, 2016·Journal of the American Chemical Society·Bo LongDonald G Truhlar
Jul 7, 2017·Physical Chemistry Chemical Physics : PCCP·Karlheinz HoyermannThomas Zeuch

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