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Theoretical study of the reaction of...

Dadson, Guy William.

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Theoretical study of the reaction of chlorine atoms with chlorotoluene and development of LI/MS instrumentation.

紀錄類型:	書目-電子資源 : Monograph/item
正題名/作者:	Theoretical study of the reaction of chlorine atoms with chlorotoluene and development of LI/MS instrumentation./
作者:	Dadson, Guy William.
面頁冊數:	279 p.
附註:	Source: Masters Abstracts International, Volume: 44-01, page: 0347.
Contained By:	Masters Abstracts International44-01.
標題:	Chemistry, Analytical. -
電子資源:	http://pqdd.sinica.edu.tw/twdaoapp/servlet/advanced?query=1427142
ISBN:	9780542150142

Theoretical study of the reaction of chlorine atoms with chlorotoluene and development of LI/MS instrumentation.
Dadson, Guy William.

Theoretical study of the reaction of chlorine atoms with chlorotoluene and development of LI/MS instrumentation. - 279 p.

Source: Masters Abstracts International, Volume: 44-01, page: 0347.

Thesis (M.S.)--California State University, Fullerton, 2005.

Ab initio and density functional theories have been applied to the reaction of atomic chlorine with the chlorotoluene isomers. The geometries, vibrational frequencies, and energies of the species involved in the reactions have been calculated. Motion along the barrierless reaction coordinate corresponds to the translation of a hydrogen atom from the methyl group to the abstracting chlorine atom. Ratios of the total partition functions are used to predict the relative rate constants for the chlorotoluene isomers: 0.59, 0.59, and 1.00 for o-, m-, and p-chlorotoluene, respectively. A laser ionization/mass spectrometer has been further developed to study radicals at atmospheric pressure. The detection limit of the instrument was measured to be in the low ppb/high ppt range. Time-of-flight and wavelength calibration curves have been prepared. Reaction mixtures and instrument timing have been optimized. Results suggest that the hydroxymethyl radical may have been detected. The implications of both projects to fundamental, atmospheric, and combustion chemistries are discussed.

ISBN: 9780542150142Subjects--Topical Terms:

586156
Chemistry, Analytical.

Theoretical study of the reaction of chlorine atoms with chlorotoluene and development of LI/MS instrumentation.
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245 1 0 $a Theoretical study of the reaction of chlorine atoms with chlorotoluene and development of LI/MS instrumentation.
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520 $a Ab initio and density functional theories have been applied to the reaction of atomic chlorine with the chlorotoluene isomers. The geometries, vibrational frequencies, and energies of the species involved in the reactions have been calculated. Motion along the barrierless reaction coordinate corresponds to the translation of a hydrogen atom from the methyl group to the abstracting chlorine atom. Ratios of the total partition functions are used to predict the relative rate constants for the chlorotoluene isomers: 0.59, 0.59, and 1.00 for o-, m-, and p-chlorotoluene, respectively. A laser ionization/mass spectrometer has been further developed to study radicals at atmospheric pressure. The detection limit of the instrument was measured to be in the low ppb/high ppt range. Time-of-flight and wavelength calibration curves have been prepared. Reaction mixtures and instrument timing have been optimized. Results suggest that the hydroxymethyl radical may have been detected. The implications of both projects to fundamental, atmospheric, and combustion chemistries are discussed.
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