THE QALE METHOD OF ANALYSIS (PDF File)

Homepage

Please realize before you read this section that you can begin a QALE analysis right way. Take your data and the appropriate parameters listed in the Table of Parameters (AZ3 and AZ2) and perform a standard multiple parameter linear regression analysis using any standard statistics program. This will work most of the time. You can then compare, with a click of a mouse, your analysis with related analyses mounted on this Web Site. When the correlation is not very good and/or you want to learn more about the QALE method, you might want to read on....

Table of Contents

I. WHY DO A QALE ANALYSIS?

II FUNDAMENTAL TENETS OF QALE

A) Parameters

B) Linear Relationships

C) Steric Threshold

D) Additivity

E) Transferability of Parameters

III. GRAPHICAL ANALYSIS

A) The Search for a Steric Threshold

B) The 'i' Plots for PZiY3-i

C) Plots of PZiY3-i versus q or cd

D) Estimation of the Coefficient of cd.

Analysis of the Data for P(p-XC6H4)3

E) Estimation of the Importance of Steric

Effects

F) Estimation of the Importance of the

Ear Effect

IV. COMBINING GRAPHICAL AND STATISTICAL ANALYSES

A) Finding the Value of the Steric Threshold (qst)

B) Regression Analysis

V. DISPLAYING THE RESULTS.

A) Steric and Electronic Profiles

B) Percent Contribution of Parameter to Variations in

the Property

VI. OUTLIERS

A) Classification of Outliers

B) Graphical Determination.

C) Statistical Determination.

VII. COMMENTS ON THE SELECTION OF DATA

VIII. AN ILLUSTRATIVE QALE ANALYSIS

A. Fe(CO)3(BDA) + 2L = Fe(CO)3L2 + BDA

IX. DETERMINATION OF THE QALE PARAMETERS FOR A LIGAND

X. ISOEQUILIBRIUM AND ISOKINETIC BEHAVIOR.

A) Isoequilibrium Behavior

B) What is Isoequilibrium Behavior?

C) Families of Structurally Related Ligands

D) Families of Structurally Non-related Ligands:

Determination of Parameters

E) Self Consistency Test of Parameters for Some

p-Acidic PZ3 Ligands

XI. HOW DO WE DETERMINE THE MINIMUM NUMBER OF PARAMETERS (AND THEIR FORMS) NEEDED FOR LINEAR REGRESSION ANALYSIS OF PROPERTIES OF PHOSPHINES AND THEIR COMPLEXES?