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EQNMR: a computer program for the calculation of stability constants from nuclear magnetic resonance chemical shift data
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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Cited by
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Hargrove, A. E., Nieto, S., Zhang, T., Sessler, J. L., & Anslyn, E. V. (2011) · Chemical Reviews · doi:10.1021/cr100242s · Cited by 649
Ulatowski, F., Dąbrowa, K., Bałakier, T., & Jurczak, J. (2016) · The Journal of Organic Chemistry · doi:10.1021/acs.joc.5b02909 · Cited by 375
Busschaert, N., Wenzel, M., Light, M. E., Iglesias-Hernández, P., Pérez-Tomás, R., & Gale, P. A. (2011) · Journal of the American Chemical Society · doi:10.1021/ja205884y · Cited by 340
Squaramides as potent transmembrane anion transporters
Busschaert, N., Kirby, I. L., Young, S., Coles, S. J., Horton, P. N., Light, M. E., & Gale, P. A. (2012) · Angewandte Chemie International Edition · doi:10.1002/anie.201200729 · Cited by 269
Metadata
- Authors
- Hynes, M. J.
- Venue
- Journal of the Chemical Society, Dalton Transactions
- Publisher
- Royal Society of Chemistry (RSC)
- Published
- 1993
- Issue
- 2
- Pages
- 311
- ISSN
- 1364-5447 (ISSN-L)
- 0300-9246
- OpenAlex
- W2005060486
- Cited by
- 840
- References
- 0
- FWCI
- 4.09
- Type
- journal article
- Language
- en
- Open access
- closed
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- CoChat. (2026). Citation check: EQNMR: a computer program for the calculation of stability constants from nuclear magnetic resonance chemical shift data. https://app.cochat.ai/papers/10.1039/dt9930000311
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- Hynes, M. J. (1993). EQNMR: a computer program for the calculation of stability constants from nuclear magnetic resonance chemical shift data. Journal of the Chemical Society, Dalton Transactions. https://doi.org/10.1039/dt9930000311
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