A New Iterative Method of Construction of the Hammett Acidity Function

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Title:A New Iterative Method of Construction of the Hammett Acidity Function
Creators:
Pytela, Oldřich
Journal or Publication Title:
Collection of Czechoslovak Chemical Communications, 62, 4, pp. 645-655
Uncontrolled Keywords:Acidity function construction, Dissociation constants, Weak acids and bases, Acidity functions

Abstract

A new iterative algorithm has been devised for construction of the <i>H</i> acidity function. The procedure is based on gradual transformation of the dependence of log <i>I vs </i>acid concentration into the dependence of <i>H vs </i>acid concentration, and it involves four steps. In the first step a continuous acidity function is obtained by taking the average of log <i>I </i>values for the same acid concentrations. The second step of the algorithm is smoothing out of the acidity function by means of smoothing the <i>H </i>value by weighted moving average. In the third step, the mean distances between the log <i>I </i>values and the corresponding values of the smoothed acidity function <i>H </i>are calculated for the given indicator, and in the fourth step these distances are used together with log <i>I </i>values for calculating a new acidity function. The procedure designed was converted into a programme in the Delphi 2 language for PC Pentium and was successfully validated on literature data.

Title:A New Iterative Method of Construction of the Hammett Acidity Function
Creators:
Pytela, Oldřich
Uncontrolled Keywords:Acidity function construction, Dissociation constants, Weak acids and bases, Acidity functions
Divisions:Life and Chemical Sciences > Institute of Organic Chemistry and Biochemistry > Collection of Czechoslovak Chemical Communications
Journal or Publication Title:Collection of Czechoslovak Chemical Communications
Volume:62
Number:4
Page Range:pp. 645-655
ISSN:0010-0765
E-ISSN:1212-6950
Publisher:Institute of Organic Chemistry and Biochemistry
Related URLs:
URLURL Type
http://dx.doi.org/10.1135/cccc19970645UNSPECIFIED
ID Code:1146
Item Type:Article
Deposited On:06 Feb 2009 17:07
Last Modified:06 Feb 2009 16:07

Citation

Pytela, Oldřich (1997) A New Iterative Method of Construction of the Hammett Acidity Function. Collection of Czechoslovak Chemical Communications, 62 (4). pp. 645-655. ISSN 0010-0765

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