ISSN:
0192-8651
Schlagwort(e):
Computational Chemistry and Molecular Modeling
;
Biochemistry
Quelle:
Wiley InterScience Backfile Collection 1832-2000
Thema:
Chemie und Pharmazie
,
Informatik
Notizen:
A computer program has been developed that calculates, using the weighted least-squares technique, the overall formation constants, Bi, of mononuclear complexes, the standard deviations of Bi, SDVi, and an estimate of goodness of fit, Goodness-of-Fit Parameter (GOFP), given a set of average ligand numbers, VNj, the corresponding free ligand concentrations, VAj, and an error parameter P. The formation function used is ∑(VNj - i) · (Bi) · (VAj)i = 0 where i ranges from O to n with a maximum of 10 and j ranges from O to l with a maximum of 40. The Bi and (Bi - SDVi) must be positive and GOFP must be either unity or as close to unity as possible. An option is available that allows the computation of P, if it is not provided, so that GOFP is equal or very close to unity. The method has been applied to the formation of the complexes Cadmium-Imidazole, Cobalt(II)-Bis(2-Quinaldylphenyl Ketone), Copper-Ammonia, Silver-4-Aminobutan-1-ol Nitrate, and Copper(II)-Bis(2-Quinaldylphenyl Ketone). The results are quite satisfactory and reliable as compared with other computational techniques. Input data and results for the five complexes mentioned are shown.
Zusätzliches Material:
5 Tab.
Materialart:
Digitale Medien
URL:
http://dx.doi.org/10.1002/jcc.540080503
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