Abstract
The determination of equilibrium constants is an important process for many branches of chemistry. In this review we provide the readers with a discussion on computer methods which have been applied for elaboration of potentiometric experimental data generated during complexes formation in solution. The review describes both: general basis of modeling tools and examples of the use of calculated stability constants.
Disclosure statement
No potential conflict of interest was reported by the authors.
References
[1] Durst RA, editors. Ion selective electrodes, NBS spec. pub. 348. Washington: National Bureau of Standards, 1970.Search in Google Scholar
[2] Burger K, editors. Biocoordination chemistry. Coordination equilibria in biologically active systems. New York: Ellis Horwood, 1990.Search in Google Scholar
[3] Martel AE, Smith RM. Critical stability constants. New York: Plenum, 1974. vol. 1, 1975 vol. 2, 1977 vol. 3, 1976 vol. 4, 1982 Supplement vol. 5, 1989 vol. 6.Search in Google Scholar
[4] Sillen LG, Martel AE. Stability constants of metal ion complexes (spec. publ. 17). London: The Chemical Society, 1964.Search in Google Scholar
[5] Bjerrum J. Metal ammine formation in aqueous solution. In: P. Haase and Son. Copenhagen, 1941.Search in Google Scholar
[6] Tsukube H, Furuta H, Odani A, Takeda Y, Kudo Y, Inoue Y, et al. Determination of Stability Constants. In: Atwood JL, Davies JED, MacNicol DD, Vögtel F, Lehn J-M, editors. Comprehensive supramolecular chemistry. vol. 8. Oxford: Pergamon, 1996: 425–482.Search in Google Scholar
[7] Perrin DD, Sayce IG. Complex formation by nickel and zinc with penicillamine and cysteine. J Chem Soc (A). 1968;0:53–57.10.1039/j19680000053Search in Google Scholar
[8] Perrin DD, Sharma VS. The stability constants of metal-adenosine triphosphate complexes. Biochem Biophys Acta 1966;127:35–41.10.1016/0304-4165(66)90472-7Search in Google Scholar
[9] Sillen LG. High-speed computers as supplement to graphical methods. I. Functional behavior of the error square sum. Acta Chem Scand 1962;16:159–172.10.3891/acta.chem.scand.16-0159Search in Google Scholar
[10] Ingri N, Sillen LG. High-speed computers as supplement to graphical methods. II. Some computer programs for studies of complex formation equilibria. Acta Chem Scand 1962;16:173–191.10.3891/acta.chem.scand.16-0173Search in Google Scholar
[11] Sillen LG. High-speed computers as a supplement to graphical methods. III. Twist matrix methods for minimizing the error-square sum in problems with many unknown constants. Acta Chem Scand 1964;18:1085–1098.10.3891/acta.chem.scand.18-1085Search in Google Scholar
[12] Ingri N, Sillen LG. High-speed computers as a supplement to graphical methods. IV. An ALGOL Version of LETAGROP VRID. Arkiv Kemi 1964;23:97–121.Search in Google Scholar
[13] Sayce IG. Computer calculation of equilibrium constants of species present in mixtures of metal ions and complexing agents. Talanta 1968;15:1397–1411.10.1016/0039-9140(68)80200-0Search in Google Scholar
[14] Albert A, Serjeant EP. The determination of ionization constants. 3rd ed. London: Champan and Hall, 1984.10.1007/978-94-009-5548-6Search in Google Scholar
[15] Leggett DJ, editors. Computational methods for determination of formation constants. New York: Plenum, 2014.Search in Google Scholar
[16] Martell AE, Motekaitis. The determination and use of stability constants. Weinheim: VCH, 1988.Search in Google Scholar
[17] Hartley FR, Burgess C, Alcock R. Solution equilibria. Chichester: Ellis Horwood, 1980.Search in Google Scholar
[18] Sabatini A, Vacca A, Gans P. Miniquad–A general computer programme for the computation of formation constants from potentiometric data. Talanta 1974;21:53–77.10.1016/0039-9140(74)80063-9Search in Google Scholar
[19] Gans P, Sabatini A, Vacca A. An improved computer program for the computation of formation constants from potentiometric data. Inorg Chim Acta 1976;18:237–239.10.1016/S0020-1693(00)95610-XSearch in Google Scholar
[20] Micheloni M, Sabatini A, Vacca A. Nickel(II), copper(II) and zinc(II) complexes of 1,1,1-tris(aminomethyl)propane. A calculation procedure of stepwise formation constants and their standard errors from the Values Obtained for the Cumulative Equilibria. Inorg Chim Acta 1977;25:41–48.10.1002/chin.197803132Search in Google Scholar
[21] Gans P, Sabatini A, Vacca A. SUPERQUAD: an improved general program for computation of formation constants from potentiometric data. J Chem Soc Dalton Trans 1985;0:1195–1200.10.1039/dt9850001195Search in Google Scholar
[22] Gans P, Sabatini A, Vacca A. Investigation of equilibria in solution. Determination of equilibrium constants with the HYPERQUAD suite of programs. Talanta 1996;43:1739–1753.10.1016/0039-9140(96)01958-3Search in Google Scholar
[23] Irving MH, Miles MG, Petit OLD. The stability constants of some metal chelates of triethylenetetraminehexaacetic acid (ttha). Anal Chim Acta 1967;38:475–488.10.1016/S0003-2670(01)80616-4Search in Google Scholar
[24] Gran G. Determination of the equivalent point in potentiometric titrations. Acta Chem Scand 1950;4:559–577.10.3891/acta.chem.scand.04-0559Search in Google Scholar
[25] Lomozik L, Gasowska A. Investigations of binding sites and stability of complexes formed in ternary Cu(II)/adenosine or cytidine/putrescine systems. J Inorg Biochem 1996;62:103–115.10.1016/0162-0134(95)00120-4Search in Google Scholar
[26] Gasowska A, Jastrzab R, Bregier-Jarzebowska R, Lomozik L. Intermolecular and coordination reactions in the systems of copper(II) with adenosine 5′-monophosphate or cytidine 5′-monophosphate and triamines. Polyhedron 2001;20:2305–2313.10.1016/S0277-5387(01)00809-9Search in Google Scholar
[27] Gasowska A, Lomozik L. Spectroscopic and potentiometric investigation of the solution structure and stability of Ni(II) and Co(II) complexes with adenosine 5′-monophosphate and 1,12-diamino-4,9-diazadodecane (spermine) or 1,11-diamino-4,8-diazaundecane. Polyhedron 2002;21:745–751.10.1016/S0277-5387(02)00849-5Search in Google Scholar
[28] Lomozik L, Jaskólski M, Wojciechowska A. Polish J Chem 1991;65:1797–1807.Search in Google Scholar
[29] Childs CW, Perrin DD. Equilibria in solutions which contain a metal ion and an amino-acid. J Chem Soc (A) 1969;0:1039–1044.10.1039/j19690001039Search in Google Scholar
[30] Alderighi L, Gans P, Ienco A, Peters D, Sabatini A, Vacca A. Hyperquad simulation and speciation (HySS): a utility program for the investigation of equilibria involving soluble and partially soluble species. Coord Chem Rev 1999;184:311–318.10.1016/S0010-8545(98)00260-4Search in Google Scholar
[31] Hamilton WC, editor. Statistics in physical science. New York: The Ronald Press Company, 1964.Search in Google Scholar
[32] Jastrzab R. Phosphoserine and specific types of its coordination in copper(II) and adenosine nucleotides systems – Potentiometric and spectroscopic studies. J Inorg Biochem 2009;103:766–773.10.1016/j.jinorgbio.2009.01.012Search in Google Scholar PubMed
[33] Hernández-Molina R, Mederos A, Gili P, Dominguez S, Lioret F, Jano C, et al. Dimer species in dimethyl sulfoxide-water (80:20 w/w) solution of N,N’-bis(salicylideneimine)-m-phenylenediamine (H2sal-m-phen) and similar Schiff base with CuII, NiII CoII and ZnII. Crystal structure of [Co2(sal-m-phen)2]⋅CHCl3. J Chem Soc, Dalton Trans 1997;0:4327–4334.10.1039/a702151hSearch in Google Scholar
[34] Galić N, Cimerman Z, Tomišić V. Tautomeric and protonation equilibria of Schiff bases of salicylaldehyde with aminopyridines. Analytica Chi Acta 1997;343:135–143.10.1016/S0003-2670(96)00586-7Search in Google Scholar
[35] Podyachev SN, Litvinov IA, Mustafa AR, Shagidullin RR, Habicher WD, Konovalov AI. Synthesis of 1,3-bis(acetylacetonyloxy)- and 1,3-bis(benzoylacetonyloxy)benzene and their complexation with lanthanide ions. Russ Chem Bull 2005;54:623–632.10.1007/s11172-005-0297-0Search in Google Scholar
[36] Montekaitis RJ, Martel AE. Potentiometric determination of the stabilities of cobalt(II) complexes of polyamine Schiff bases and their dioxygen adducts. Inorg Chem 1988;27:2718–2724.10.1021/ic00288a031Search in Google Scholar
[37] Kaczmarek MT, Radecka-Paryzek W, Kubicki M. Self-assembly as a route to bimetallic lanthanide complexes with rare coordination pattern of salen-type ligand. Struct Chem 2010;21:779–786.10.1007/s11224-010-9611-0Search in Google Scholar
[38] Kaczmarek MT, Jastrząb R, Hołderna-Kędzia E, Radecka-Paryzek W. Self-assembled synthesis, characterization and antimicrobial activity of zinc(II) salicylaldimine complexes. Inorg Chim Acta 2009;362:3127–3133.10.1016/j.ica.2009.02.012Search in Google Scholar
[39] Kaczmarek MT, Jastrząb R, Radecka-Paryzek W. Potentiometric study of lanthanide salicylaldimine Schiff base complexes. J Solution Chem 2013;42:18–26.10.1007/s10953-012-9946-9Search in Google Scholar
[40] Toraishi T, Nagasaki S, Tanaka S. Polynuclear complex formation of trivalent lanthanides by 5-sulfosalicylate in an aqueous system – potentiometric, 1H NMR, and TRLIFS studies. Inorg Chim Acta 2007;360:1575–1583.10.1016/j.ica.2006.08.017Search in Google Scholar
[41] Gałęzowska J, Janicki R, Mondry A, Burgada R, Bailly T, Lecouvey M, et al. Coordination ability of trans-cyclohexane-1,2-diamine-N, N, N′, N′-tetrakis(methylenephosphonic acid) towards lanthanide(III) ions. Dalton Trans 2006;0:4384–4394.10.1039/B601941BSearch in Google Scholar PubMed
[42] B C D, Tripathy PK, Kanungo BK. Mixed chelates of some trivalent lanthanide ions containing (trans-1,2-cyclohexylenedinitrilo)tetra-acetate and norleucinate. Monatsh Chem 1991;122:341–348.10.1007/BF00809655Search in Google Scholar
[43] Pardeshi RK, Palaskar NG, Chondhekar TK. Potentiometric study of lanthanide(III) ion complexes with some Schiff base. J Indian Chem Soc 2002;79:958–959.Search in Google Scholar
[44] Pashchevskaya NV, Bolotin SN, Sokolov ME, Sklyar AA, Panyushkin VT. Potentiometric study of reactions of rare-earth elements with 3-allylpentanedione in a water-dioxane medium. Russ J Gen Chem 2006;76:1011–1014.10.1134/S1070363206070012Search in Google Scholar
[45] Mahalakshmi Sita N. Equilibrium studies of lanthanide(III) complexes of 1-phenyl-3-methyl-4-benzoyl pyrazolone-5 (BMBP) and 1-phenyl-3-methyl-trifluoroacetylpyrazolone-5 (PMTFP). Indian J Chem Sec A 1997;36A:118–120.Search in Google Scholar
[46] Spedding FH, Jones KC. Heat capacities of aqueous rare earth chloride solution at 25°. J Phys Chem 1996;70:2450–2455.10.1021/j100880a004Search in Google Scholar
[47] Spedding FH, Csejka DA, DeKock CW. Heat of dilution of aqueous rare earth chloride solution at 25°. J Phys Chem 1996;70:2423–2429.10.1021/j100880a001Search in Google Scholar
[48] Kaczmarek MT, Kubicki M, Radecka–Paryzek W. Crystal structure and spectral characterization of rare example of a salen–type zinc complex with neutral monodentate oxygen donor ligands coordination. Monatsh Chem 2006;137:997–1003.10.1007/s00706-006-0505-1Search in Google Scholar
© 2018 Walter de Gruyter GmbH, Berlin/Boston
Articles in the same Issue
- CO2-based hydrogen storage: CO2 hydrogenation to formic acid, formaldehyde and methanol
- Computer analysis of potentiometric data of complexes formation in the solution
- Reactive extraction at liquid–liquid systems
- Grignard Reagents and Iron
- On-chip Wide Range Bidirectional Current Sensor for Li-ion Battery Management System
- Introduction to environmental engineering
- Subthreshold Behaviors of Nanoscale Silicon and Germanium Junctionless Cylindrical Surrounding-Gate MOSFETs
Articles in the same Issue
- CO2-based hydrogen storage: CO2 hydrogenation to formic acid, formaldehyde and methanol
- Computer analysis of potentiometric data of complexes formation in the solution
- Reactive extraction at liquid–liquid systems
- Grignard Reagents and Iron
- On-chip Wide Range Bidirectional Current Sensor for Li-ion Battery Management System
- Introduction to environmental engineering
- Subthreshold Behaviors of Nanoscale Silicon and Germanium Junctionless Cylindrical Surrounding-Gate MOSFETs