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The chemical shift of deprotonated water dimer: ab initio path integral simulation.

Authors
  • Shiga, Motoyuki
  • Suzuki, Kimichi
  • Tachikawa, Masanori
Type
Published Article
Journal
The Journal of Chemical Physics
Publisher
AIP Publishing
Publication Date
Mar 21, 2010
Volume
132
Issue
11
Pages
114104–114104
Identifiers
DOI: 10.1063/1.3354948
PMID: 20331278
Source
Medline
License
Unknown

Abstract

The (1)H NMR chemical shift in deprotonated water dimer H(3)O(2)(-) has been studied by ab initio path integral simulation. The simulation predicts that the isotropic shielding of hydrogen-bonded proton increases as a function of temperature by about 0.003 ppm/K. This change is about an order of magnitude larger than that of the nonhydrogen-bonded proton. It is concluded that this is caused by the significant difference in the quantum distribution of proton at high and low temperatures in the low barrier hydrogen bond.

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