Group of Prof. Dr. H.-J.- Schneider

Download Area
 
 

Download programs and other helpful chemistry stuff from this page!




1) a) Here you can calculate the recommended volumes of stock solutions to be added for the optimal range between 20% and 80% degree of complexation in NMR, UV/Vis or Fluorescence titrations (for A+BÛ C equilibria). As input you need a estimated association constant ; the concentrations of stock and (observed) substrate solutions can be changed/ overwritten anytime if solubility problems etc require this..

b) Calculation of complexation degrees on the basis of a given association constant for any host and guest concentration.
 
 

2) If you're using SigmaPlot (Jandel Scientific) here are some input equations for

a) calculation of association constants by nonlinear curve fitting:
 
Host/Guest; Model A+B Û C; for NMR, Fluorescence or UV titrations
 
Selfassociation 2 A Û B; for NMR, Fluorescence or UV titrations
 

b) Mathematical transformations:

calculation of complexation degrees (online!) (Host/Guest; Model A+B Û C)

transformation of data from spectrophometric competition experiments for linear regressions (e.g for Hildebrand-Benesi plots etc)

calculation of H-NMR coupling constants for peptides/NH-CHa (Karplus equation)