Journal ArticleDOI
Direct determination of the temperature dependence of proton transfer in the benzoic acid dimer by single crystal neutron diffraction
TLDR
In this paper, a single crystal pulsed neutron diffraction study of benzoic acid has been carried out at four temperatures, 20, 50, 100 and 175 K. This has allowed accurate site occupancies to be obtained for the hydrogen atom disorder in the hydrogen bonded carboxylic acid dimer motif.About:
This article is published in Chemical Physics Letters.The article was published on 1996-04-26. It has received 78 citations till now. The article focuses on the topics: Neutron diffraction & Dimer.read more
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Salt or Cocrystal? A New Series of Crystal Structures Formed from Simple Pyridines and Carboxylic Acids
TL;DR: In this article, the two-component crystal structures of pyridine and 4-dimethylaminopyridine with maleic, fumaric, phthalic, isophthalic or terephthalic acids were characterized by X-ray diffraction.
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Proton transfer and hydrogen bonding in the organic solid state: a combined XRD/XPS/ssNMR study of 17 organic acid–base complexes
Joanna S. Stevens,Stephen Byard,Colin C. Seaton,Ghazala Sadiq,Roger J. Davey,Sven L. M. Schroeder +5 more
TL;DR: The excellent agreement between the conclusions drawn by XPS and the combined CASTEP/ssNMR investigations opens up a reliable avenue for local structure characterization in molecular systems even in the absence of crystal structure information, for example for non-crystalline or amorphous matter.
Journal ArticleDOI
A single-crystal neutron diffraction study of the temperature dependence of hydrogen-atom disorder in benzoic acid dimers
TL;DR: In this paper, a series of neutron single-crystal structure refinements at five temperatures ranging from 175 K, where Arrhenius behaviour holds, down to 20 K where translational tunnelling is dominant.
Journal ArticleDOI
Interesting proton behaviour in molecular structures. Variable temperature neutron diffraction and ab initio study of acetylsalicylic acid: characterising librational motions and comparing protons in different hydrogen bonding potentials
TL;DR: In this paper, variable temperature single crystal neutron diffraction has been used to examine the behavior of protons in the structure of acetylsalicylic acid (Aspirin).
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Temperature- and pressure-induced proton transfer in the 1:1 adduct formed between squaric acid and 4,4'-bipyridine.
David M. S. Martins,Derek S. Middlemiss,Colin R. Pulham,Chick C. Wilson,Mark T. Weller,Paul F. Henry,Norman Shankland,Kenneth Shankland,William G. Marshall,Richard M. Ibberson,Kevin Knight,Stephen A. Moggach,Michela Brunelli,Carole A. Morrison +13 more
TL;DR: A combination of X-ray single-crystal and very-high flux powder neutron diffraction data confirmed that a proton does transfer from the acid to the base in the high-temperature form and revealed that, while the proton transfer event would be strongly discouraged in the gas phase, it occurs in the solid state due to the increase in charge state of the molecular ions and their arrangement inside the lattice.
References
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Journal ArticleDOI
The crystal and molecular structure of benzoic acid
Journal ArticleDOI
A study on the proton transfer in the benzoic acid dimer by 13C high-resolution solid-state NMR and proton T1 measurements
TL;DR: In this article, a solid-state 13C and proton NMR study of the hydrogen-bonded dimer of benzoic acid was performed and the rate of proton transfer, the height of the potential barrier for the transfer and the relative population of two different configurations were determined.
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The crystal structure of Benzoic Acid: a redetermination with X-rays at room temperature; a summary of neutron-diffraction work at temperatures down to 5 K
TL;DR: Feld et al. as discussed by the authors determined the crystal structure of benzoic acid, C6H5CO2H, by X-ray difiraction at room temperature and showed that the structure consists of centrosymmetric dimers.
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Disappearances of COOH infrared bands of benzoic acid
S. Hayashi,J. Umemura +1 more
TL;DR: In this paper, the infrared spectra of benzoic acid and benzosic acid d were obtained in the range of temperatures from liquid nitrogen to liquid helium and the C=O stretching band at 1688 cm−1, the strongest absorption band of this compound in the over-all infrared region at room temperature, decreases in intensity with decreasing temperature.
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Hydrogen bond dynamics in benzoic acid dimers as a function of hydrostatic pressure measured by nuclear magnetic resonance
TL;DR: In this paper, the authors studied the dynamics of hydrogen atoms in the hydrogen bonds of benzoic acid dimers as a function of hydrostatic pressure to pressures in excess of 4 kbar.