Journal
CHEMPHYSCHEM
Volume 7, Issue 12, Pages 2578-2584Publisher
WILEY-BLACKWELL
DOI: 10.1002/cphc.200600385
Keywords
ab initio calculations; hydrochloric acid; molecular dynamics; NMIR spectroscopy; solvation
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A combined experimental and ab initio study is presented of the H-1 NMR chemical shift distribution of aqueous hydrogen chloride solution as a function of acid concentration, based on Car-Parrinello molecular dynamics simulations and fully periodic NMR chemical-shift calculations. The agreement of computed and experimental spectra is very good. From first-principles calculations, we can show that the indivdual contributions of Eigen and Zundel ions, regular water molecules, and the chlorine salvation shell to the NMR line are very distinct and almost independent of the acid concentration. From the computed instantaneous NMR distributions, it is further possible to characterize the average variation in hydrogen-bond strength of the different complexes.
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