Estimation of stability constants of coordination compounds using models based on topological indices

Arhiv za Higijenu Rada i Toksikologiju

Volumn 60, Issue 1, 2009, Pages 123-128

  Raos, Nenad ^a   Miličević, Ante ^a  

^a INSTITUTE FOR MEDICAL RESEARCH AND OCCUPATIONAL HEALTH   (Croatia)

Author keywords

Bakrovi(II) kelati; Copper(II) chelates; Nickel(II) chelates; Niklovi(II) kelati; Valence connectivity index; Valencijski indeks povezanosti

Indexed keywords

AMINE; AMINO ACID; COPPER; HEAVY METAL; NICKEL; PEPTIDE;

ARTICLE; CHEMICAL ANALYSIS; CHEMICAL BINDING; CHEMISTRY; QUANTUM CHEMISTRY; THEORETICAL MODEL;

CHELATING AGENTS; METALS, HEAVY; MODELS, CHEMICAL; MODELS, MOLECULAR; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP;

EID: 63849230816     PISSN: 00041254     EISSN: None     Source Type: Journal    
DOI: 10.2478/10004-1254-60-2009-1923     Document Type: Article

References (33)

1. Dagani R. Toxicologists seek structure-activity links. Chem Eng News 1981;9:26-9.
2. van de Waterbeemd H. Quantitative approaches to structureactivity relationship. In: Wermuth CG, editor. The practice of medical chemistry. London: Academic Press; 1996. p. 367-89.
3. Wiener H. Structural determination of paraffi n boiling points. J Am Chem Soc 1947;69:17-20.
4. Trinajstić N. Chemical Graph Theory. 1st edition. Boca Raton (FL): CRC Press; 1983.
5. Todeschini R, Consonni V. Handbook of Molecular Deseciptors. Weinheim: Wiley, VCH; 2000.
6. Konstantinova EV, Diudea MV. The Wiener polynomial derivatives and other topological indices in chemical research. Croat Chem Acta 2000;73:383-403.
7. Lučić B, Miličević A, Nikolić S, Trinajstić N. Harary index - twelve years later. Croat Chem Acta 2002;75:847-68.
8. Balaban AT, Mills D, Ivanciuc O, Basak SC. Reverse Wiener indices. Croat Chem Acta 2000;73:923-41.
9. Rouvray DH. The modeling of chemical phenomena using topological indices. J Comput Chem 1987;8:470-80.
10. Randić M. On history of the Randic index and emerging hostility toward chemical graph theory. MATCH Commun Math Comput Chem 2008;59:5-124.
11. Irving H, Williams RJP. Order of stability of metal complexes. Nature 1948;162:746-7.
12. Pearson RG. Hard and soft acids and bases. J Am Chem Soc 1963;85:3533-9.
13. Sabolović J, Raos N. Critical evaluation of empirical force-fi eld models for simulation of plasticity of copper(II) coordination. Polyhedron 1990;9:1277-86.
14. Sabolović J, Raos N. Simulation of plasticity of a copper(II) coordination polyhedron with a force field based on coulombic interactions: conformational analysis of copper(II) chelates with α-amino acids. Polyhedron 1990;9:2419-27.
15. Raos N, Niketić SR, Simeon Vl. Conformational analysis of copper(II) chelates with epimeric amino acids. J Inorg Biochem 1982;16:1-19.
16. Raos N, Simeon V. Conformtional analysis and hydration models of copper(II) threoninates and isoleucinates. J. Inorg Biochem 1983;18:133-51.
17. Brubaker G, Johnson DW. Quantitative estimates of steric effects. Intramolecular strain-energy effects on the stability and dissociation rate constants of polythia ether macrocycle complexes of copper(II). Inorg Chem 1984;23:1591-5.
18. Hancock RD, McDougall GJ, Marsicano F. Empirical force fi eld calculations of strain-energy contributions to the thermodynamics of complex formation. 3. Chelate effect in complexes of polyamines. Inorg Chem 1979;18:2847-52.
19. 2-). The crucial role of N-7 basicity in metal ion-nucleic base recognition. J Am Chem Soc 1994;116:2958-71.
20. Vinokurov EG, Bondar VV. Prediction of stability constants for Cr(III) and Cr(II) complexes. Russ J Coord Chem 2003;29:66-72.
21. Raos N. Estimation of stability constants of copper(II) chelates with amino acids by overlapping spheres method. Croat Chem Acta 2005;78:175-80.
22. Miličević A, Raos N. Estimation of stability constants of copper(II) and nickel(II) chelates with 1,2-diaminoethanes by the overlapping spheres method. Croat Chem Acta 2005;78:525-34.
23. Miličević A, Raos N. Estimation of stability constants of copper(II) bis-chelates by the overlapping spheres method. Croat Chem Acta 2006;79:281-90.
24. Svetlitski R, Lomaka A, Karelson M. QSPR modelling of lanthanide-organic complex stability constants. Sep Sci Technol 2006;41:197-216.
25. Gažo J. Structure and properties of some copper(II) coordination compounds. Distortion isomerism of Cu(II) compounds. Pure Appl Chem 1974;38:279-301.
26. Grgas B, Nikolić S, Paulić N, Raos N. Estimation of stability constants of copper(II) chelates with N-alkylated amino acids using topological indices. Croat Chem Acta 1999;72:885-95.
27. Nikolić S, Raos N. Estimation of stability constants of mixed amino acid complexes with copper(II) from topological indices. Croat Chem Acta 2001;74:621-31.
28. Miličević A, Raos N. Estimation of stability of coordination compounds by using topological indices. Polyhedron 2006;25:2800-8.
29. Miličević A, Raos N. Prediction of stability of copper(II) and nickel(II) complexes with fructose-amino acids from the molecular graph models developed on amino acid chelates. Croat Chem Acta 2007;80:557-63.
30. A. Miličević A, Raos N. Estimation of stability constants of copper(II) chelates with triamines and their mixed complexes with amino acids by using topological indices and the overlapping spheres method. Polyhedron 2007;26:3350-6.
31. Miličević A, Raos N. Infl uence of chelate ring interactions on copper(II) chelate stability studied by connectivity index functions. J Phys Chem 2008;112:7745-9.
32. Miličević A, Raos N. Estimation of stability constants of copper(II) and nickel(II) chelates with dipeptides by using topological indices. Polyhedron 2008;27:887-92.
33. Miličević A, Raos N. Estimation of stability constants with connectivity index: development of bivariate and multivariate linear models for copper(II) chelates with oligopeptides. Croat Chem Acta, in press.