Transcript Hyperquad2003

Recent developments in
software related to stability
constants determinations
Peter Gans
http://hyperquad.co.uk
21/07/2015
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Overview
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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)
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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.
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Facilities
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More than one electrode
 Simultaneous treatment of potentiometric and
spectrophotometric data
 Oxygen complexes
 Redox electrode data
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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
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Hyperquad - Windows
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Output viewer
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pHab
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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
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pHab example
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HypNMR
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Exchange-averaged chemical shifts used as
data
New data import wizard
New display options
New sample data sets
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Dimerisation
Data by S. Roelens,
University of Florence
To be published
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Host-guest interactions
Three views of the data (S. Roelens)
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HySS
Code thoroughly revised
Improved interactivity
New module for apparent constants
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Interactivity
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Apparent constants
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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!
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Chloramines
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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.
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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
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Stability constants CD
demonstration
 Table
of contents
 Micro constants – exercise
 Weak acid – speciation, spreadsheet
 Challenge
 Index
 Zn2+ amalgam electrode – bibligraphy
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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 to [email protected]
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Ionic strength dependence
Ancillary program using SIT theory or Pitzer
parameters
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SIT
Freeware available at
http://www.acadsoft.co.uk/download/download.htm
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Soleq
Created through
Demonstrates applications
in:
a joint venture by:
•IUPAC Comm. V.5
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Environmental chemistry
•Academic Software
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Medicinal chemistry
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Industrial chemistry
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Analysis
Teaches principles of:
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Solution equilibria
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Redox reactions
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Complex formation
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Titrations
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Precipitation
Features:
• Speciation software
• Buffer simulations
• Titration simulations
• Equilibrium database
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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 ([email protected])
•Principal programmer: L.D. Pettit ([email protected])
Demonstration downloads http://www.acadsoft.co.uk
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