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Theoretical study of molecular prope...

Han, Jun.

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Theoretical study of molecular properties of chlorophenols and experimental measurement of their acidity constants.

Record Type:	Electronic resources : Monograph/item
Title/Author:	Theoretical study of molecular properties of chlorophenols and experimental measurement of their acidity constants./
Author:	Han, Jun.
Description:	108 p.
Notes:	Source: Masters Abstracts International, Volume: 43-04, page: 1267.
Contained By:	Masters Abstracts International43-04.
Subject:	Chemistry, Analytical. -
Online resource:	http://pqdd.sinica.edu.tw/twdaoapp/servlet/advanced?query=1424381
ISBN:	9780496896783

Theoretical study of molecular properties of chlorophenols and experimental measurement of their acidity constants.
Han, Jun.

Theoretical study of molecular properties of chlorophenols and experimental measurement of their acidity constants. - 108 p.

Source: Masters Abstracts International, Volume: 43-04, page: 1267.

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

Density functional theory and ab initio molecular orbital calculations have been carried out to investigate the molecular structures and properties of all 19 chlorophenol congeners. The results have been delineated systematically in terms of the position and the total number of chlorine substitutions. A simple practical method for predicting the acidity constants (as p Ka's) of chlorophenols is proposed based on density functional theory calculations of a series of hydrogen-bonded complexes of chlorophenols with a single probe molecule, either water or ammonia. Relevant structural parameters and molecular properties of these complexes, primarily involving the acidic hydroxyl group, correlate linearly with the acidity of chlorophenols. The acidity constants of two representative chlorophenols, 2,4,6-trichlorophenol and pentachlorophenol, have been measured by reversed-phase liquid chromatography using methanol-water mixtures as mobile phases. The aqueous pK a values are found to be 6.29 for 2,4,6-trichlorophenol and 4.94 for pentachlorophenol by linear extrapolation of the mixed solvent system and are comparable to published values.

ISBN: 9780496896783Subjects--Topical Terms:

586156
Chemistry, Analytical.

Theoretical study of molecular properties of chlorophenols and experimental measurement of their acidity constants.
LDR:02069nmm 2200277 4500 001 1825275
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008 130610s2005 eng d
020 $a 9780496896783
035 $a (UnM)AAI1424381
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040 $a UnM $c UnM
100 1 $a Han, Jun. $3 1294702
245 1 0 $a Theoretical study of molecular properties of chlorophenols and experimental measurement of their acidity constants.
300 $a 108 p.
500 $a Source: Masters Abstracts International, Volume: 43-04, page: 1267.
500 $a Chair: Richard L. Deming.
502 $a Thesis (M.S.)--California State University, Fullerton, 2005.
520 $a Density functional theory and ab initio molecular orbital calculations have been carried out to investigate the molecular structures and properties of all 19 chlorophenol congeners. The results have been delineated systematically in terms of the position and the total number of chlorine substitutions. A simple practical method for predicting the acidity constants (as p Ka's) of chlorophenols is proposed based on density functional theory calculations of a series of hydrogen-bonded complexes of chlorophenols with a single probe molecule, either water or ammonia. Relevant structural parameters and molecular properties of these complexes, primarily involving the acidic hydroxyl group, correlate linearly with the acidity of chlorophenols. The acidity constants of two representative chlorophenols, 2,4,6-trichlorophenol and pentachlorophenol, have been measured by reversed-phase liquid chromatography using methanol-water mixtures as mobile phases. The aqueous pK a values are found to be 6.29 for 2,4,6-trichlorophenol and 4.94 for pentachlorophenol by linear extrapolation of the mixed solvent system and are comparable to published values.
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 43-04.
790 1 0 $a Deming, Richard L., $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=1424381