Skip to main content
SpringerLink
Log in

SCOGS2

A Nonlinear Least-Squares Program for the Evaluation of Formation Constants of Metal Complexes

  • Chapter
Computational Methods for the Determination of Formation Constants

Part of the book series: Modern Inorganic Chemistry ((MICE))

Abstract

Bjerrum’s enbar (n̅) approach,(1) provided a useful tool in studying quantitatively the stepwise formation of mononuclear complexes, but this method failed if polynuclear, protonated, or hydrolyzed species were present. The use of electronic digital computers overcame this barrier: programs were developed in which formation constants were sought by minimizing the sums of squares of residuals in “analytical hydrogen ion concentrations.” The residual is the difference between the experimental value and the amount calculated from the pH and the concentrations of all species using computed constants. (a general discussion of least-squares calculations has been presented by Wentworth.(2))

This is a preview of subscription content, log in via an institution to check access.

Access this chapter

Log in via an institution
eBook
USD 16.99
Price excludes VAT (USA)
  • Available as PDF
  • Read on any device
  • Instant download
  • Own it forever
Softcover Book
USD 54.99
Price excludes VAT (USA)
  • Compact, lightweight edition
  • Dispatched in 3 to 5 business days
  • Free shipping worldwide - see info

Tax calculation will be finalised at checkout

Purchases are for personal use only

Institutional subscriptions

Preview

Unable to display preview. Download preview PDF.

Unable to display preview. Download preview PDF.

References

  1. J. Bjerram, Metal Ammine Formation in Aqueous Solution, Haase, Copenhagen (1941, reprinted 1957).

    Google Scholar 

  2. W. E. Wentworth, Rigorous Least Squares Adjustment. Application to Some Non-Linear Equations, I., J. Chem. Educ. 42, 96–103; II, 162–167 (1965).

    Article  CAS  Google Scholar 

  3. L. G. Sillén, High-Speed Computer as a Supplement to Graphical Methods. I. Functional Behaviour of the Error Square Sum, Acta Chem. Scand. 16, 159–172 (1962).

    Article  Google Scholar 

  4. N. Ingri and L. G. Sillén, High-Speed Computers as a Supplement to Graphical Methods. II. Some Computer Programs for Studies of Complex Formation Equilibria, Acta Chem. Scand. 16, 173–191 (1962).

    Article  CAS  Google Scholar 

  5. L. G. Sillén, High-Speed Computers as a Supplement to Graphical Methods. III. Twist Matrix Methods for Minimising the Error-square Sum in Problems with Many Unknown Constants, Acta Chem. Scand. 18, 1085–1098 (1964).

    Article  Google Scholar 

  6. N. Ingri and L. G. Sillén, High-Speed Computers as a Supplement to Graphical Methods. IV. An ALGOL version of LETAGROP VRID, Ark. Kemi 23, 97–121 (1964).

    CAS  Google Scholar 

  7. R. S. Tobias and M. Yasuda, Computer Analysis of Stability Constants in Three-Component Systems with Polynuclear Complexes, Inorg. Chem. 2, 1307–1310 (1963).

    Article  CAS  Google Scholar 

  8. D. D. Perrin and I. G. Sayce, Stability Constants of Polynuclear Mercaptoacetate Complexes of Nickel and Zinc, J. Chem. Soc. (A) 1967, 82–89.

    Google Scholar 

  9. D. D. Perrin and I. G. Sayce, Computer Calculation of Equilibrium Concentrations in Mixtures of Metal Ions and Complexing Species, Talanta 14, 833–842 (1967).

    Article  CAS  Google Scholar 

  10. D. D. Perrin, I. G. Sayce, and V. S. Sharma, Mixed Ligand Complex Formation by Copper (II) Ion, J. Chem. Soc (A) 1967, 1755–1759.

    Google Scholar 

  11. I. G. Sayce, Computer Calculation of Equilibrium Constants of Species Present in Mixtures of Metal Ions and Complexing Agents, Talanta 15, 1397–1411 (1968).

    Article  CAS  Google Scholar 

  12. I. G. Sayce, Computer Calculation of Equilibrium Constants by Use of the Program SCOGS: A Correction, Talanta 18, 653 (1971).

    Article  CAS  Google Scholar 

  13. I. G. Sayce and V. S. Sharma, Computer Calculation of Equilibrium Constants using Program SCOGS. A Further Modification, Talanta 19, 831 (1972).

    Article  CAS  Google Scholar 

  14. H. Stunzi, Copper Complexation by Isatin ß-Thiosemicarbazones in Aqueous Solution, Aust. J. Chem. 34, 2549–2561 (1981).

    Article  Google Scholar 

  15. G. Anderegg, Die Anwendung der elektronishchen Rechenmaschine zur Lösung einiger Probleme der Komplexchemie, Helv. Chim. Acta 45, 901–907 (1962).

    Article  CAS  Google Scholar 

  16. H. Stunzi, Can Chelation be Important in the Antiviral Activity of Isatin β-Thiosemicarbazones?, Aust. J. Chem., 35, 1145–1155 (1982).

    Article  Google Scholar 

  17. N. K. Davidenko and P. A. Manorik, Mixed-ligand Complexes of Copper(II) and Nickel (II) with Nucleotides and Glycine, Zh. Neorg. Khim. 25, 437–444 (1980).

    CAS  Google Scholar 

  18. O. Yamauchi, T. Takaba, and T. Sakurai, Solution Equilibria of Histidine-containing Ternary Amino Acid-Copper(II) Complexes in 20% Dioxane-Water, Bull. Chem. Soc. Jpn 53, 106–111 (1980).

    Article  CAS  Google Scholar 

  19. N. K. Davidenko, P. A. Manorik, and K. B. Yatsimirskii, Ternary Complexes of the Ions of 3 d Transition Metals with Adenine Nucleotides and Histidine, Zh. Neorg. Khim. 25, 883–890 (1980).

    CAS  Google Scholar 

  20. B. Spiess, F. Arnaud-Neu, and M. J. Schwing-Weil, Behaviour of Uranium (VI) with some Cryptands in Aqueous Solution, Inorg. Nucl. Chem. Lett. 15, 13–16 (1979).

    Article  CAS  Google Scholar 

  21. R. W. Renfrew, R. S. Jamison, and D. C. Weatherburn, Aqueous Solution Equilibria Involving the Ligand 2,2,4-Trimethyl-l,5,9-triazacyclododecane and Nickel(II), Copper(II), and Zinc(II), Inorg. Chem. 18, 1584–1589 (1979).

    Article  CAS  Google Scholar 

  22. J. L. Colin and J. Pinart, Etude des chelates mercuriques de pyridyl 2,6-dimethanol, Bull. Soc. Chim. France 1, 7–10 (1979).

    Google Scholar 

  23. L. H. J. Lajunen, R. Petrola, P. Schildt, O. Korppi-Tominola, and O. Makitie, Complex Formation between Aluminium and 3-Hydroxy-7-sulpho-2-naphthoic Acid, Talanta 27, 75–78 (1980).

    Article  CAS  Google Scholar 

  24. D. J. Leggett and W. A. E. McBryde, General Computer Program for the Computation of Stability Constants from Absorbance Data, Anal Chem. 47, 1065–1070 (1975).

    Article  CAS  Google Scholar 

  25. I. Nagypal, General Method for the Calculation of the Concentration, Distribution and Formation Constants in Chemical Equilibrium Systems, Magy. Kem. Foly. 80, 49–55 (1974).

    CAS  Google Scholar 

  26. D. J. Leggett, POLAG—A General Computer Program to Calculate Stability Constants from Polarographic Data, Talanta 27, 787–793 (1980).

    Article  CAS  Google Scholar 

  27. A Sabatini and A. Vacca, A New Method for Least-Squares Refinement of Stability Constants, J. Chem. Soc. (Dalton) 1972, 1693–1698.

    Google Scholar 

  28. T. B. Field and W. A. E. McBryde, Determination of Stability Constants by pH Titrations: A Critical Examination of Data Handling, Can. J. Chem. 56, 1202–1211 (1978).

    Article  CAS  Google Scholar 

  29. P. Gans and A. Vacca, Application of the Davidon-Fletcher-Powell Method to the Calculation of Stability Constants, Talanta 21, 45–51 (1974).

    Article  CAS  Google Scholar 

  30. H. Stunzi and D. D. Perrin, Stability Constants of Metal Complexes of Phosphonoacetic Acid, J. Inorg. Biochem. 10, 309–316 (1979).

    Article  Google Scholar 

  31. H. Stunzi, R. L. N. Harris, D. D. Perrin, and T. Teitei, Stability Constants for Metal Complexation by Isomers of Mimosine and Related Compounds, Aust. J. Chem. 33, 2207–2220 (1980).

    Article  Google Scholar 

Download references

Author information

Author notes

  1. H. Stunzi

    Present address: Institut de Chimie, Universite de Neuchatel, Avenue de Bellevaux 51, CH-2000, Neuchatel, Switzerland

Authors and Affiliations

  1. Medical Chemistry Group, The John Curtin School of Medical Research, The Australian National University, P.O. Box 334, Canberra City, A.C.T., 2601, Australia

    D. D. Perrin & H. Stunzi

Authors
  1. D. D. Perrin
    View author publications

    You can also search for this author in PubMed Google Scholar

  2. H. Stunzi
    View author publications

    You can also search for this author in PubMed Google Scholar

Editor information

Editors and Affiliations

  1. Texas Division, Dow Chemical USA, Freeport, Texas, USA

    David J. Leggett

Rights and permissions

Reprints and permissions

Copyright information

© 1985 Plenum Press, New York

About this chapter

Cite this chapter

Perrin, D.D., Stunzi, H. (1985). SCOGS2. In: Leggett, D.J. (eds) Computational Methods for the Determination of Formation Constants. Modern Inorganic Chemistry. Springer, Boston, MA. https://doi.org/10.1007/978-1-4684-4934-1_4

Download citation

  • DOI: https://doi.org/10.1007/978-1-4684-4934-1_4

  • Publisher Name: Springer, Boston, MA

  • Print ISBN: 978-1-4684-4936-5

  • Online ISBN: 978-1-4684-4934-1

  • eBook Packages: Springer Book Archive

Publish with us

Policies and ethics

Search

Navigation