The use of electronic computing techniques in the calculation of stability constants

Rossotti, F. J. C.; Rossotti, Hazel; Whewell, R.J.

doi:10.1016/0022-1902(71)80567-5

Cited by 87 publications

(30 citation statements)

References 90 publications

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“…and evaluation of equilibrium expressions in particular, standard programming often gives rise to overflow. For example, at pH 10, [H+] = 10-lo and the last term of equations such as [3] or [4] would produce an underflow since [H+I4 in this case is which is smaller than A similar situation would occur in larger computer systems where often the limits are to…”

Section: Discussionmentioning

confidence: 97%

“…In order to circumvent this often fatal limitation a simple expedient was developed for this system whereby the evaluation of A, and A, in eqs. [3] and [4] and similar expressions were evaluated as if they were written:…”

Section: Discussionmentioning

confidence: 99%

“…Such plexes are described by one or two formation conprocedures are applicable for either non-overlap-stants (16)); (2) the accuracy with which these proping or pairwise overlapping successive reaction tonation constants are known directly affects any steps. Other methodologies (3)(4)(5) for protonation subsequent calculations which utilize these conconstant evaluation include the refinement of initial stants as parameters (e.g., formation constants, estimates through inclusion of neighboring over-species distribution, etc. ); (3) the equations are lapping reactions, successive approximations, and well-ordered and are particularly well-suited for an computerization of standard graphical methods.…”

Section: Introductionmentioning

confidence: 99%

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Program PKAS: a novel algorithm for the computation of successive protonation constants

Motekaitis¹,

Martell²

1982

Can. J. Chem.

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RAMUNAS J . MOTEKAITIS and ARTHUR E. MARTELL. Can. J. Chem. 60, 168 (1982). A new algorithm for the simultaneous determination of any number of protonation constants from potentiometric equilibrium data is described. This algorithm is characterized by a unique approach to the internal refinement of the constants and by the analytical nature of the numerical analysis whereby minimization is sought and achieved on the residuals between calculated and observed pH. The FORTRAN IV computer program PKAS utilizing this generalized algorithm has been written and developed and tested on 30 multidentate ligands. The details of the algorithm and the program are described and samples of its recorded usage are provided, indicating its versatility in application. RAMUNAS J . MOTEKAITIS et ARTHUR E. MARTELL. Can. J. Chem. 60, 168 (1982). On decrit un nouvel algorithme qui permet de determiner simultanement les constantes de protonation successive a partir de donnees d'equilibre potentiometrique. Cet algorithme se caracterise par son approche speciale des constantes d'affinage interne et de la nature analytique des analyses numeriques grsce auxquelles on a trouve et minimise les differences entre les pH calcule et observe. On a mis au point et verife, sur trente ligands multidentates, le programme PKAS en langage Fortran IV qui utilise cet algorithme generalise. On decrit en detail l'algorithme et le programme et on fournit en mgme temps des exemples de calcul qui indiquent la versatilite de son application.[ Traduit par le journal]Introduction subset itself is important enough to merit consiThe efficient determination of the complete set of deration in its own right for three reasons: ( I ) for successive protonation constants of a multidentate polyprotic systems the determination of protonaligand or a polyfunctional base is required for the tion constants almost always involves simulcharacterization of the acid-base properties of the taneous determination of more equilibrium concompound under investigation. The existing algo-stants than are needed to describe the metal-ligand rithms for solving mono and oligoprotic equilibria systems subsequently investigated after these proinclude such simple expediencies as direct alge-tonation constants are known (e.g., EDTA posbraic calculation (l), graphical solution of intercept sesses four protonation constants, while its comequations (1, 2), and the half fi method (3). Such plexes are described by one or two formation conprocedures are applicable for either non-overlap-stants (16)); (2) the accuracy with which these proping or pairwise overlapping successive reaction tonation constants are known directly affects any steps. Other methodologies (3-5) for protonation subsequent calculations which utilize these conconstant evaluation include the refinement of initial stants as parameters (e.g., formation constants, estimates through inclusion of neighboring over-species distribution, etc.); (3) the equations are lapping reactions, successive approximations, and well-ordered and are partic...

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Section: Discussionmentioning

confidence: 97%

Section: Discussionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Program PKAS: a novel algorithm for the computation of successive protonation constants

Motekaitis¹,

Martell²

1982

Can. J. Chem.

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“…2) In comparison to Titrator A, the buret is changed and the trip and word counter is replaced by a programming unit in Titrator B (Fig. 3).…”

Section: T I T R a T O R A ( F I G 1)mentioning

confidence: 99%

“…Thus an entirely different concept of a titrator was necessary. The advanced mathematical treatment of the potentiometric results [ 1,2] enables the determination of species which contribute to only a small extent to the emf between two electrodes of a cell, and permits the analysis of very complicated equilibria. This only makes sense if a great number of highly accurate and reproducible data are available, well spread over the working range.…”

Section: Introductionmentioning

confidence: 99%

Semi-Automatic Titrators for High Precision Volumetric Determinations

Bouseree¹,

Windels²,

Thun³

1974

Instrumentation Science & Technology

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A B S T R A C TIn the potentiometric determination of stability constants, the information is very often obtained from titrations. Not only is each individual titration very lengthy because of the stabi lization period for the electrode potentials and the great number of volume increments, but many such titrations are necessary to gather sufficient information. The prospect of performing such work manually offers little attraction for the investigator and increases the risk of introducing subjective criteria. Therefore the authors sought to develop semi automatic systems with a high reproducibility for precision work without losing the advantage of the instant decision offered by manual work. Three different titrators are discussed. The first apparatus delivers a constant volume and types the results after a pre set interval. The second titrator controls the volume addition and the stability of the emf measurement. A description is given of the programming unit and the necessary adjustments. In the third titrator, all control is performed by a PDP 8/E computer which offers, of course, more possibilities. The concept of the software package, written in an assembly 21

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Cooperative Effects in the Self‐Assembly of Fullerene Donor Ensembles

Nierengarten

2012

Supramolecular Chemistry of Fullerenes and Carbon Nanotubes

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The use of electronic computing techniques in the calculation of stability constants

Cited by 87 publications

References 90 publications

Program PKAS: a novel algorithm for the computation of successive protonation constants

Program PKAS: a novel algorithm for the computation of successive protonation constants

Semi-Automatic Titrators for High Precision Volumetric Determinations

Cooperative Effects in the Self‐Assembly of Fullerene Donor Ensembles

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