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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.

Record Type:	Electronic resources : Monograph/item
Title/Author:	Theoretical study of the reaction of chlorine atoms with chlorotoluene and development of LI/MS instrumentation./
Author:	Dadson, Guy William.
Description:	279 p.
Notes:	Source: Masters Abstracts International, Volume: 44-01, page: 0347.
Contained By:	Masters Abstracts International44-01.
Subject:	Chemistry, Analytical. -
Online resource:	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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035 $a (UnM)AAI1427142
035 $a AAI1427142
040 $a UnM $c UnM
100 1 $a Dadson, Guy William. $3 1914296
245 1 0 $a Theoretical study of the reaction of chlorine atoms with chlorotoluene and development of LI/MS instrumentation.
300 $a 279 p.
500 $a Source: Masters Abstracts International, Volume: 44-01, page: 0347.
500 $a Chair: Scott Hewitt.
502 $a Thesis (M.S.)--California State University, Fullerton, 2005.
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.
590 $a School code: 6060.
650 4 $a Chemistry, Analytical. $3 586156
650 4 $a Chemistry, Physical. $3 560527
690 $a 0486
690 $a 0494
710 2 0 $a California State University, Fullerton. $3 1017845
773 0 $t Masters Abstracts International $g 44-01.
790 1 0 $a Hewitt, Scott, $e advisor
790 $a 6060
791 $a M.S.
792 $a 2005
856 4 0 $u http://pqdd.sinica.edu.tw/twdaoapp/servlet/advanced?query=1427142