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- W2051762016 abstract "Association constants and the corresponding free energies ΔG were obtained by nonlinear least-square fitting of the water 1H NMR shift changes observed at different concentrations. The only until now available earlier value (Shaw, J.-H. L.; Wang, S. M.; Li, N. C. J. Phys. Chem. 1973, 77, 236) is shown to be based on erraneous evaluations and on inaccurate data. Analysis for the self-association of water in chloroform based on a 1:1 dimer model yields ΔG = −3.5 kJ/mol; based on a trimer model one obtains an almost equally good fit with ΔG = −15.4 kJ/mol. The ΔG value in acetonitrile as solvent is with +9 kJ/mol positive (vide infra) as are all ΔG values observed for water−solute associations in chloroform with DMF, DMSO, diphenyl sulfoxide, and benzene, with the exception of HMPT (hexamethylphosphotriamide) and a special diamide designed to take up water by 2 hydrogen bonds. The complexation induced shifts, determined simultaneously from the NMR titrations, are between 3 and 4.5 ppm. They are similar to those observed with hydroxy compounds and show that the simulations are based on realistic models. No correlation is found between the CIS and the corresponding ΔG values. The only upfield shift with −4.4 ppm is found for the benzene−water complex, in agreement with theoretically derived structures." @default.
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- W2051762016 title "Self-Association of Water and Water−Solute Associations in Chloroform Studied by NMR Shift Titrations" @default.
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- W2051762016 doi "https://doi.org/10.1021/jp952596w" @default.
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