Structural investigation of liquid formic acid by neutron diffraction. II: Isotopic substitution for DCOO[H/D]

I. Bakó, G. Schubert, T. Megyes, G. Pálinkás, Geoffrey I. Swan, John Dore, Marie Claire Bellisent-Funel

Research output: Contribution to journalArticle

11 Citations (Scopus)

Abstract

New measurements of neutron diffraction data for four samples involving H/D isotopic substitution on the hydroxyl hydrogen of liquid formic acid at 20°C are reported. The results are combined with earlier measurements on [H/D]COOD to provide a full range of data. The determination of molecular conformation and bond-lengths has been made with a partial form-factor formalism and also using the "Monte Carlo determination of g(r)" technique. The partial real-space correlation functions, RR, RH and HH are evaluated in each case and compared with existing computer simulations. The results confirm the strongly hydrogen-bonded nature of the liquid, but show that current molecular dynamics predictions based on transferable potentials do not give a very good representation of the structure. The observations provide a basis for a more detailed investigation and work is currently in progress. Ab initio quantum chemical calculations showed that the non-planar configuration suggested by Bertagnolli et al. [Ber. Bunsen. Phys. Chem. 88 (1984) 977; Ber. Bunsen. Phys. Chem. 89 (1985) 500], is very unlikely both for formic acid dimers and monomers.

Original languageEnglish
Pages (from-to)241-251
Number of pages11
JournalChemical Physics
Volume306
Issue number1-3
DOIs
Publication statusPublished - Nov 15 2004

Fingerprint

formic acid
Neutron diffraction
neutron diffraction
Hydrogen
Substitution reactions
substitutes
Liquids
Bond length
liquids
Hydroxyl Radical
Dimers
Conformations
Molecular dynamics
Monomers
Computer simulation
hydrogen
form factors
monomers
computerized simulation
dimers

Keywords

  • Formic acid
  • Liquid structure
  • Neutron diffraction

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Spectroscopy
  • Atomic and Molecular Physics, and Optics

Cite this

Structural investigation of liquid formic acid by neutron diffraction. II : Isotopic substitution for DCOO[H/D]. / Bakó, I.; Schubert, G.; Megyes, T.; Pálinkás, G.; Swan, Geoffrey I.; Dore, John; Bellisent-Funel, Marie Claire.

In: Chemical Physics, Vol. 306, No. 1-3, 15.11.2004, p. 241-251.

Research output: Contribution to journalArticle

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