Structural and dynamical properties of hydrogen fluoride in aqueous solution: an ab initio quantum mechanical charge field molecular dynamics simulation

The Journal of Physical Chemistry. B
Chinapong KritayakornupongBernd M Rode

Abstract

The novel ab initio quantum mechanical charge field (QMCF) molecular dynamics simulation at the Hartree-Fock level has been employed to investigate hydration structure and dynamics of hydrogen fluoride in aqueous solution. The average H-F bond length of 0.93 A obtained from the QMCF MD simulation is in good agreement with the experimental data. The HHF...Ow distance of 1.62 A was evaluated for the first hydration shell, and 2.00 A was observed for the FHF...Hw distance. The stability of hydrogen bonding is more pronounced in the hydrogen site of hydrogen fluoride, with a single water molecule in this part of the first hydration shell. A wide range of coordination numbers between 3 and 9 with an average value of 5.6 was obtained for the fluorine site. The force constants of 819.1 and 5.9 N/m were obtained for the HHF-FHF and HHF...Ow interactions, respectively, proving the stability of the nondissociated form of hydrogen fluoride in aqueous solution. The mean residence times of 2.1 and 2.5 ps were determined for ligand exchange processes in the neighborhood of fluorine and hydrogen atoms of hydrogen fluoride, respectively, indicating a weak structure-making effect of hydrogen fluoride in water. The corresponding H-bond lifetimes...Continue Reading

References

Dec 4, 2003·Journal of Computational Chemistry·Thomas S HoferBernd M Rode
Jul 23, 2004·The Journal of Chemical Physics·Srinivas OddeKwang S Kim
Feb 4, 2005·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Christian Simon, Michael L Klein
Jun 23, 2006·The Journal of Physical Chemistry. a·Srinivas OddeKwang S Kim
Mar 8, 2007·Journal of Computational Chemistry·M Qaiser FatmiBernd M Rode

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Citations

Dec 19, 2009·Journal of Computational Chemistry·Chinapong KritayakornupongBernd M Rode
Jun 25, 2013·Journal of Structural Biology·Jason R Dorvee, Arthur Veis
Jul 3, 2020·Journal of Chemical Theory and Computation·Esam A Orabi, José D Faraldo-Gómez
Sep 23, 2010·The Journal of Physical Chemistry. B·Chinapong KritayakornupongBernd M Rode
Feb 19, 2019·The Journal of Physical Chemistry. a·Mark V FedkinMasahiko Okumura

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