Hydrogen Bond Studies. 35. The Crystal Structure of the 1:1 Addition Compound of Ammonium Acetate and Acetic Acid.

Nahringbauer, Inger; Jacobsen, G. G.; Seip, H. M.; Holme, Tord; Lindberg, Alf A.; Jansen, Gert; Lamm, Bo; Samuelsson, Benny

doi:10.3891/acta.chem.scand.23-1653

Cited by 19 publications

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“…The hydrogen diacetates of ammonium [16], sodium [17], and potassium [18] have been fully investigated, whereas there are only a few reports on the dihydrogen triacetates [19], which will be thereby investigated. In this work, single and double deuterations of SDHTA are considered.…”

Section: Introductionmentioning

confidence: 99%

Hydrogen bond coupling in sodium dihydrogen triacetate

2014

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The coupling of hydrogen bonds is central to structures and functions of biological systems. Hydrogen bond coupling in sodium dihydrogen triacetate (SDHTA) is investigated as a model for the hydrogen bonded systems of the type O-H…O. The two-dimensional potential energy surface is derived from the full-dimensional one by selecting the relevant vibrational modes of the hydrogen bonds. The potential energy surfaces in terms of normal modes describing the anharmonic motion in the vicinity of the equilibrium geometry of SDHTA are calculated for the different species, namely, HH, HD, DH, and DD isotopomers. The ground state wave functions and their relation to the hydrogen bond structural parameters are discussed. It has been found that the hydrogen bonds in SDHTA are uncoupled, that is elongation of the deuterated hydrogen bond does not affect the non-deuterated one.

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Section: Introductionmentioning

confidence: 99%

Hydrogen bond coupling in sodium dihydrogen triacetate

2014

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“…1 and Table 1). The conjugate acid/base O1Á Á ÁO1(Àx + 1, Ày À 2, Àz + 1) distance of 2.561 (3) Å is short, consistent with a strong negatively charge-assisted hydrogen bond (Gilli et al, 2009 (Chowdhury & Kariuki, 2006;Golic & Lazarini, 1975;Ichikawa, 1972;Nahringbauer, 1969;Perumalla & Sun, 2013). Adjacent chains are linked via offset -interactions, forming layers parallel to the ab plane; see Fig.…”

Section: Structure Descriptionmentioning

confidence: 66%

Ammonium hydrogen bis[4-(2-phenyl-2H-tetrazol-5-yl)benzoate]

Janzen¹,

Lange²,

Wollack³

2016

IUCr Data

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The title salt, NH4 +·H+·2C14H9N4O2 −, is composed of an ammonium cation with a strong intermolecular negatively charge-assisted hydrogen-bonded acid/conjugate base-pair monoanion. The carboxylic acid H atom is located on an inversion center, while the N atom of the ammonium cation is located on a twofold rotation axis. In the crystal, the N—H bonds of each ammonium cation act as donors with carboxylate O-atom acceptors to form chains along the a-axis direction. The chains are linked by offset π–π interactions [intercentroid distances = 3.588 (2) and 3.686 (2) Å], forming layers parallel to the ab plane.

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“…O(1). In these last two, 0 (1) and O(6) can be identified as hydroxyls; they have indeed the longest C-0 distances [1.299(5) The C-C bond length in CH,C02is exactly the expected one for a single bond between sp3 and sP2 carbon atoms 7 [1.505(5) A]; in both the CH,CO,H units this distance does not significantly differ from the preceding one. All the acetate groups are planar within the standard deviations.…”

Section: Methodsmentioning

confidence: 95%

Notes. Crystal structure of sodium dihydrogen triacetate

Perotti¹,

Tazzoli²

1981

J. Chem. Soc., Dalton Trans.

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In the crystal structure of NaH, [O,CCH,],the residues CH,C02H and CH,COa-are crystallographically distinct; they are co-ordinated to the Na+ ions forming chains parallel to the c axis, which are strengthened by short asymmetric hydrogen bonds. Intermolecular interactions hold together these parallel chains. The crystals are tetragonal,spacegroupP4,, with a = 8.266(1), c = 14.794(2) A, Z = 4, and R = 0.050 for 609 ' observed 'reflections

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Hydrogen Bond Studies. 35. The Crystal Structure of the 1:1 Addition Compound of Ammonium Acetate and Acetic Acid.

Cited by 19 publications

References 0 publications

Hydrogen bond coupling in sodium dihydrogen triacetate

Hydrogen bond coupling in sodium dihydrogen triacetate

Ammonium hydrogen bis[4-(2-phenyl-2H-tetrazol-5-yl)benzoate]

Notes. Crystal structure of sodium dihydrogen triacetate

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