Methyl substitution effect on the jet-cooled laser-induced fluorescence spectrum of cyclohexoxy radical

The Journal of Physical Chemistry. a
Haiyan HaoLily Zu

Abstract

Understanding the structure and properties of cyclohexoxy radical and its substitutes is important because of their presence in combustion processes, in atmospheric chemistry, and as intermediates in the hydrocarbon reactions. In this work, jet-cooled laser-induced fluorescence (LIF) spectra of five dimethyl substituted cyclohexoxy radicals are obtained for the first time. The correlation between the spectral variations and the radical structural changes is studied with the assistance of theoretical calculations at the B3LYP/6-31+G(d) and CASSCF/6-31+G(d) levels. The results show that the spectral characters of the dimethylcyclohexoxy radicals and their dissociation kinetics are predominantly affected by the methyl substitution position related to the C-O group. The spectral effect of the two methyl groups will add up if they locate on asymmetric carbons of the cyclohexoxy ring. Methyl substitution on β carbon weakens the six-member ring of cyclohexoxy and results in unimolecular dissociation via β C-C bond cleavage on the methyl group side and forms vinoxy variants. This study clearly shows that the LIF spectra can be used to identify cyclohexoxy and the isomers of its methyl substitutes. The results will help to understand th...Continue Reading

References

Apr 12, 2002·Environmental Science & Technology·James J SchauerBernd R T Simoneit
Jul 23, 2004·The Journal of Chemical Physics·Lily ZuTerry A Miller
Jan 7, 2005·The Journal of Chemical Physics·Jin JinTerry A Miller
Jan 24, 2008·Physical Chemistry Chemical Physics : PCCP·Oliver WelzMatthias Olzmann
Dec 21, 2010·The Journal of Physical Chemistry. a·Jiali LinWeihai Fang
Mar 3, 2012·The Journal of Physical Chemistry. a·Qijun WuWeihai Fang
Nov 29, 2012·The Journal of Physical Chemistry. a·Rabi Chhantyal-PunTerry A Miller
Apr 27, 2013·The Journal of Physical Chemistry. a·Gaiting LiangWeihai Fang
Oct 25, 2013·The Journal of Physical Chemistry. a·Karla M S GonçalvesMatheus P Freitas

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