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

J Chem Phys. 2010 Mar 21;132(11):114104. doi: 10.1063/1.3354948.

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.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Computer Simulation*
  • Dimerization
  • Hydrogen Bonding
  • Magnetic Resonance Spectroscopy
  • Protons*
  • Quantum Theory
  • Reference Standards
  • Temperature
  • Water / chemistry*

Substances

  • Protons
  • Water