=========================== * JH PROGRAM SUITE * ===============================
========================= * Procedure BROWN-SYLVA * ============================
Version 1.01 for Android (ARM)
Compiled 2018-02-17 using X11-BASIC
(C) Alan Liska & Veronika Ruzickova, 2018
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A. BATCH USE
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The program JH-Brown2 serves to advanced qualified metal-ion stability constants
with organic ligands, namely carboxylic acids, amines and amino acids. The
predictions are based on the Brown-Sylva scheme. Because there is more degrees
of freedom (in sense of the input options) in the theory, the program allowes 
to vary input options for electronicity as well as for individual constituents
(i.e. metal ion) radii. A typical content of input file JH-Brown2.inp
contents the syntax style

Metal ion,CoordNum of Metal;Metal radius;Ligand;Number of ligands;Metal 
electronicity calculation scheme;Number of metal ions bonded to each ligand

as in the example of type

In+3,6,Stockar,Edta-4,1,Brown,1

i.e. the delimiter is comma (,).

Possible options for metal ion radius item are "Stockar", "Shannon-CR"
and "Shannon-IR". The electronicity can be either taken from the original work
("Brown") or calculated by method of Parr or Klopman what is invoked by 
the appropriate keywords "Parr" or "Klopman". 

JH-Brown2.par
=============
This file contains the constants listed in the Brown-Sylva equations
(they are written below). 

JH-Acids_Brown2.dat
===================
The file contains data concerning lewis acids, the sequence

Lewis acid;Electronicity;D;S;n;g_n;d

is followed.

JH-Bases_Brown2.dat
===================
The file contains data concerning lewis bases, the sequence

Base;NumberCOO;pKaCOO;NumberNH;pKaNH;Gamma

is followed.

JH-Parr.par
===========
The calculation scheme involves ionization potential I, electron 
affinity A and hardness n:

nB = 0.5 * (1*I - 1*A)
Electronicity(L) = 7.0 - nB

the used constants are listed in the file.

JH-Acids_Parr.dat
=================
A table of columns Acid;I1;A is included.

JH-Klopman.par
==============
This file contains cocstants employing in the electronicity calculation 
scheme. The order is as folows:

a2;b2;csm2;csn2;kappa;Cat;Ani;eps;ElCoeff1;ElCoeff2

JH-AtomData_Brown1.dat
======================
The ionization potentials and first electron affinity in the order

Element;A;I1;I2;I3;I4;I5;I6;I7;I8

are given.

JH-Radii_Stockar.dat
====================
The radii values (in Angstroms) are given in the order
Element;r+1;r+2;r+3;r+4;r+5;r+6;r+7;r+8.

JH-Radii_Shannon.dat
====================
The radii values (in Angstroms) are given in the order
Ion;Coordination number;Crystal radius;Effective ionic radius. 

Please note that all these files must be present in one folder together with 
the input file JH-Brown2.inp and standalone executable JH-Brown2.b, i.e.
/mnt/sdcard/JH/Program/Brown2/. 
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B. INTERACTIVE MODE
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As most of programs which deal with structural input data, JH-Brown2.b does
not support interactive mode. It is necessary to input data through the
file named JH-Brown2.inp present in the same folder as other files. 
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C. PHREEQC INPUT GENERATOR
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The standard output generates input lines for PHREEQC databases in the style
compatible with the version 3. 
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D. TROUBLESHOOTING, FEEDBACK
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Once you input element that is/are not present in the datasheets, the error 
message is generated and the program terminated. Its necessary to repeat the 
input procedure with correct data again. 
In case of bugs, any report sent to the authors (alan.liska@jh-inst.cas.cz)
is welcomed. 
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E. DISCLAIMER, LICENSE
================================================================================
This program is being developed as a freeware with ABSOLUTELY NO WARRANTY
concerning the correct functionality of the software and the reliability of the
predicted data. The authors CARRY NO RESPONSIBILITY for any kind of situation
connected to use of this software as well as ARE NOT OBLIGED to provide any 
kind of support. 
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F. REVISION HISTORY
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1.00 Primary version.
1.01 Relative permittivity of water corrected. 
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REFERENCES:
[1] Paul Leslie Brown, Ronald N. Sylva, AAEC/E656 1987 (patent).
[2] Paul Leslie Brown, Ronald N. Sylva, J. Chem. Soc., Dalton Trans. 4 (1985)
 723-730.
[3] Paul Leslie Brown, Heinz Wanner: Predicted formation constants using the
 unified theory of metal ion complexation. Organisation for Economic Co-
 operation and Development, Nuclear Energy Agency, Paris 1987.
[4] Paul Leslie Brown, Christian Ekberg: Hydrolysis of Metal Ions, Volume 1-2.
 Wiley-VCH, Weinheim 2016.
[5] R. D. Shannon, Acta Cryst. A32 (1976) 751-767.
[6] Nils Wiberg: Lehrbuch der Anorganischen Chemie, 102. Auflage. Walter de
 Gruyter, Berlin 2007.
[7] Klaus Stockar, Helvetica Chimica Acta 33(6) (1950) 1409-1420.
[8] Robert G. Parr, Ralph G. Pearson, J. Am. Chem. Soc. 105 (1983) 7512-7516.
[9] G. Klopman, J. Am. Chem. Soc. 90(2) (1968) 223-234.
[10] Stepan S. Batsanov, Andrei S. Batsanov: Introduction to Structural
 Chemistry. Springer, Dordrecht 2012.
[11] V. A. Rabinovic, Z. Ja. Chavin: Strucna chemicka prirucka. SNTL,
 Praha 1985.
[12] Jiri Vohlidal, Alois Julak, Karel Stulik: Chemicke a analyticke tabulky.
 GRADA Publishing, Praha 1999.
[13] B. P. Nikolski: Handbuch des Chemikers, Band I. VEB Verlag Technik,
 Berlin 1956.
[14] M. J. Sienko, R. A. Plane: Physical Inorganic Chemistry. W. A. Benjamin,
 New York 1963.
[15] Arthur E. Martell, Robert M. Smith: NIST Standard Reference Database 46
 Version 8.0, NIST, Gaithersburg 2004.
ACKNOWLEDGEMENTS
Markus Hoffmann: X11-BASIC, Version 1.25, 1997-2018, x11-basic.sourceforge.net
(Interpreter & Compiler)
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