EQNMR: A computer program for the calculation of stability constants from nuclear magnetic resonance chemical shift data

Michael J. Hynes

doi:10.1039/DT9930000311

EQNMR: A computer program for the calculation of stability constants from nuclear magnetic resonance chemical shift data

Michael J. Hynes

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Abstract

A computer program has been elaborated which uses the complexation-induced displacements of NMR chemical shifts to calculate the stability constants for the general reaction (i) which gives the generalised stability constant (ii). The program can deal with data from a wide variety of reactions including proton mM + nL + jH ⇌ M_mH_jL_n (i), β_mjn = [M_mH_jL_n]/[M]^m[H]^j[L] ⁿ (ii) equilibria, metal-ion hydrolysis and metal-ligand interactions. It can also deal with situations where both ligand proton equilibria and complex-formation reactions must be considered.

Original language	English
Pages (from-to)	311-312
Number of pages	2
Journal	Journal of the Chemical Society, Dalton Transactions
Issue number	2
DOIs	https://doi.org/10.1039/DT9930000311
Publication status	Published - 1993

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abstract = "A computer program has been elaborated which uses the complexation-induced displacements of NMR chemical shifts to calculate the stability constants for the general reaction (i) which gives the generalised stability constant (ii). The program can deal with data from a wide variety of reactions including proton mM + nL + jH ⇌ MmHjLn (i), βmjn = [MmHjLn]/[M]m[H]j[L] n (ii) equilibria, metal-ion hydrolysis and metal-ligand interactions. It can also deal with situations where both ligand proton equilibria and complex-formation reactions must be considered.",

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EQNMR: A computer program for the calculation of stability constants from nuclear magnetic resonance chemical shift data

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