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Recent developments in software related to stability constants determinations

Recent developments in software related to stability constants determinations. Peter Gans. http://hyperquad.co.uk. Overview. Hyperquad: potentiometric and/or spectrophotometric data pHab: spectrophotometric data at given pH HypNMR: chemical shift data Hyp D H: calorimetric data

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Recent developments in software related to stability constants determinations

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  1. Recent developments in software related to stability constants determinations Peter Gans http://hyperquad.co.uk Recent developments ...

  2. Overview • Hyperquad: potentiometric and/or spectrophotometric data • pHab: spectrophotometric data at given pH • HypNMR: chemical shift data • HypDH: calorimetric data • HySS: speciation and simulation • Stability constants CD • Other software (L.D. Pettit) Recent developments ...

  3. Hyperquad Developed in close collaboration with Antonio Sabatini and Alberto Vacca 5th generation program: Miniquad – Superquad – Hyperquad (DOS) – Hyperquad (Windows) Objective: to provide a reliable and fast means to derive stability constants from experimental data. Recent developments ...

  4. Facilities • More than one electrode • Simultaneous treatment of potentiometric and spectrophotometric data • Oxygen complexes • Redox electrode data Recent developments ...

  5. New features • Greater interactivity • New scale options • New output viewer • New update facility • Calculation of stepwise constants • Data in free format • New Help file (HTML) • Improved data import routines Recent developments ...

  6. Hyperquad - Windows Recent developments ...

  7. Output viewer Recent developments ...

  8. pHab • Treats potentiometric and spectrophotometric data together • Uses [H+] (pH) from measurements rather than by calculation from TH as in Hyperquad • Intended to facilitate model selection Recent developments ...

  9. pHab example Recent developments ...

  10. HypNMR • Exchange-averaged chemical shifts used as data • New data import wizard • New display options • New sample data sets Recent developments ...

  11. Dimerisation Data by S. Roelens, University of Florence To be published Recent developments ...

  12. Host-guest interactions Three views of the data (S. Roelens) Recent developments ...

  13. HySS Code thoroughly revised Improved interactivity New module for apparent constants Recent developments ...

  14. Interactivity Recent developments ...

  15. Apparent constants Recent developments ...

  16. Redox equilibria Oxidation of ammonia by chloramine Under investigation by T. Fyles, University of Victoria, B.C. The reagents are specified as NH3, ClO-, Cl- and H+ The species Cl2 is supposed to be a complex formed in the reaction ClO- + Cl- +2H+  Cl2 (species 0112) Similarly chloramine is formed in the redox reaction NH3 + ClO- + H+  NH2Cl + H2O (species(1101) Equilibrium constants can be derived from standard redox potentials. HySS can calculate the species distribution! Recent developments ...

  17. Chloramines Recent developments ...

  18. HypDH A program to derive both stability constants and standard reaction enthalpies from calorimetric (titration) data Released in preliminary form to selected colleagues, but no new results as yet. Recent developments ...

  19. Stability constants CD • A monograph on stability constants, their determination and uses in the form of an interactive CD • Text, index, bibliography connected by links • Includes: • Mini-database – a subset of SC-database • 20 Excel spreadsheets with simple calculations • 10 Soleq tutorials • Utility programs: HySS, SIT, GLEE, titration simulations • Available here at 33% discount price of $120 (GBP 66) Details at: http://hyperquad.co.uk/Flier.htm Recent developments ...

  20. Stability constants CD demonstration • Table of contents • Micro constants – exercise • Weak acid – speciation, spreadsheet • Challenge • Index • Zn2+ amalgam electrode – bibligraphy Recent developments ...

  21. Other software • Stability Constants Database • 21,500 references covering 8,600 ligands a metal ions in whatever oxidation state • pKa values for all ligands in the database • Continuously updated For an upgrade write toscdbase@acadsoft.co.uk Recent developments ...

  22. Ionic strength dependence Ancillary programusing SIT theory or Pitzer parameters Recent developments ...

  23. SIT Freeware available athttp://www.acadsoft.co.uk/download/download.htm Recent developments ...

  24. Teaches principles of: Solution equilibria Redox reactions Complex formation Titrations Precipitation Demonstrates applications in: Environmental chemistry Medicinal chemistry Industrial chemistry Analysis Soleq • Created through • a joint venture by: • IUPAC Comm. V.5 • Academic Software • Features: • Speciation software • Buffer simulations • Titration simulations • Equilibrium database Recent developments ...

  25. Soleq: a unique, interactive, learning resource • A first in Chemistry • A first in solution equilibria • A first in Environmental Chemistry • A joint venture project • Project partners: Academic Software and IUPAC • Principal writer: K.J. Powell (k.powell@chem.canterbury.ac.nz) • Principal programmer: L.D. Pettit (lesp@acadsoft.co.uk) Demonstration downloadshttp://www.acadsoft.co.uk Recent developments ...

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