A NEW ITERATIVE METHOD OF CONSTRUCTION OF THE HAMMETT ACIDITY FUNCTION

摘要

A new iterative algorithm has been devised for construction of the H acidity function. The procedure is based on gradual transformation of the dependence of log I vs acid concentration into the dependence of H vs acid concentration, and it involves four steps. In the first step a continuous acidity function is obtained by taking the average of log 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 H value by weighted moving average. In the third step, the mean distances between the log I values and the corresponding values of the smoothed acidity function H are calculated for the given indicator, and in the fourth step these distances are used together with log 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. [References: 30]