Neutron diffraction study of deuterated imidazolium hydrogen maleate: an evaluation of isotope effect on the hydrogen-bond length

Hussain, Mumtaz; Schlemper, E. O.; Fair, C. K.

doi:10.1107/s0567740880005389

Cited by 23 publications

(14 citation statements)

References 9 publications

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“…In turn, the imidazolium cation has approximately equal N(l)-C (2) [19,20]. This fact confirms a model in which a positive charge in imidazo[l,2-a]-pyridinium cation is distributed over the two bonds between N(l) and N(4) as proposed by Montgomery [17].…”

Section: Description and Discussionsupporting

confidence: 70%

Crystal structures and charge distributions in 2-phenyl-imidazo[1,2-a]-pyridine and two related salts

1996

Zeitschrift Für Kristallographie - Crystalline Materials

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X-ray structural investigations of 2-phenylimidazo[l,2-a]pyridine and two of its salts: 1-methyl-2-phenyl-imidazo[l,2-a]pyridinium iodide and l-methyl-2-phenyl-6-nitro-imidazo[l,2-a]pyridinium iodide (R = 0.040, 0.032, 0.034 respectively), together with semiempirical calculations of charge distribution, have been carried out. The insertion of nitro-group does not cause any fundamental changes in geometry, but induces changes in the electron density distribution in the bicyclic unit. As a result rather short cation-anion contacts (I...C = 3.52 Ä) are observed in structure III.

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Section: Description and Discussionsupporting

confidence: 70%

Crystal structures and charge distributions in 2-phenyl-imidazo[1,2-a]-pyridine and two related salts

1996

Zeitschrift Für Kristallographie - Crystalline Materials

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“…The hydrogenmaleate ion [12] contains a short strong hydrogen bond where the position of the hydrogen atom is sensitive to the crystallographic environment, and has been widely studied with varying cations. The hydrogen atom was observed as centred within the hydrogen bond in the case of the imidazolium salt [13,14] but occupying an asymmetric position when the cation is calcium [15]. Notably, the centring of the hydrogen bond in the former compound is not constrained by crystallographic symmetry.…”

Section: Introductionmentioning

confidence: 91%

A symmetric hydrogen bond revisited: potassium hydrogen maleate by variable temperature, variable pressure neutron diffraction and plane-wave DFT methods

Wilson

Thomas

Morrison

2003

Chemical Physics Letters

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The symmetric hydrogen bond in potassium hydrogen maleate has been re-investigated by diffraction and computational methods. Single crystal neutron diffraction under varying temperature (30-295 K) and pressure (ambient-4 kbar) confirmed the crystallographically-constrained symmetric disposition of the hydrogen atom in the short, strong hydrogen bond for each of eight sets of (p; T ) conditions. Plane-wave DFT calculations show the hydrogen atom still to occupy this symmetric position even when crystallographic symmetry is removed, in stark contrast to the results from isolated molecule ab initio calculations. These results demonstrate that the symmetric (or close to symmetric) nature of this hydrogen bond is intrinsic.

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“…The hydrogenmaleate ion [104] contains a short strong hydrogen bond where the position of the hydrogen atom is sensitive to the crystallographic environment, and has been widely studied with varying cations. The hydrogen atom was observed as centred within the hydrogen bond in the case of the imidazolium salt [105,106] but occupying an asymmetric position when the cation is calcium [107]. Notably, the centring of the hydrogen bond in the former compound is not constrained by crystallographic symmetry.…”

Section: Apparent Invariance Of Short Intramolecular Hydrogen Bonds Tmentioning

confidence: 91%

The evolution of hydrogen atom parameters under changing external conditions by time-of-flight single crystal neutron diffraction

Wilson

2007

Crystallography Reviews

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Recent studies performed by our group, of hydrogen atom behaviour in hydrogen bonds as a function of external variable, are reviewed. The changes observed, often manifest in the form of proton disorder or apparent migration, open up the intriguing possibility of being able to alter the behaviour of hydrogen bonds. This work has only been made possible by developments in data collection methods that allow evolving molecular structures to be studied at unprecedented numbers of temperatures and pressures by neutron single crystal diffraction. It is shown that even more insight is possible by complementing such studies with imaging of hydrogen bonds using X-ray methods, together with using computational studies to try to shed additional light on the underlying potentials.

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Neutron diffraction study of deuterated imidazolium hydrogen maleate: an evaluation of isotope effect on the hydrogen-bond length

Abstract: Neutron diffraction results for deuterated imidazolium hydrogen maleate are presented. The normal and

Cited by 23 publications

References 9 publications

Crystal structures and charge distributions in 2-phenyl-imidazo[1,2-a]-pyridine and two related salts

Crystal structures and charge distributions in 2-phenyl-imidazo[1,2-a]-pyridine and two related salts

A symmetric hydrogen bond revisited: potassium hydrogen maleate by variable temperature, variable pressure neutron diffraction and plane-wave DFT methods

The evolution of hydrogen atom parameters under changing external conditions by time-of-flight single crystal neutron diffraction

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