Neutron diffraction study of sodium hydrogen maleate trihydrate, NaH[C4H2O4].3H2O, at 120 K

Olovsson, G.; Olovsson, Ivar; Lehmann, M. S.

doi:10.1107/s010827018400857x

Cited by 26 publications

(29 citation statements)

References 10 publications

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“…(9). Recently, there have been reports that the position of the hydrogen atom in hydrogen maleate is in fact not totally symmetric (10)(11)(12)(13)(14), the reported asymmetry, however, being slight: Table l lists the hydrogen bond geometries determined by X-ray and neutron diffraction studies using the potassium (5, 6, 9), sodium (lo), calcium ( l l ) , zinc (12), lithium (12), and magnesium (13) salts of hydrogen maleate. The Greatest asymmetry in the hydrogen bond (AoH = 0.288 A, the difference between the two OH distances) is found in the sodium salt.…”

Section: X--h--x X-h---xmentioning

confidence: 99%

Ab initio study of the structure of the hydrogen maleate anion

Rı́os¹,

Rodríguez²

1993

Can. J. Chem.

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The hydrogen maleate ion was studied by ab initio methods with complete optimization at the 3-21G, 6-31G, 6-31G**, and 6-31+G(2d,1p) levels. To study the influence of electron correlation, MP2 calculations have been done for the 6-31G** geometry. All calculations at the HF level predicted an asymmetric hydrogen bond with a double minimum potential governing transfer between the two equivalent structures. Moreover, both asymmetry and proton transfer barrier increase systematically with the power of the basis set used, with calculated barrier heights of 0.12 (3-21G), 1.59 (6-31G), 1.64 (6-31G**), and 2.00 kcal/mol (6-31+G). Only the introduction of the electron correlation at the MP2 level seems to predict a single minimum potential.

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Section: X--h--x X-h---xmentioning

confidence: 99%

Ab initio study of the structure of the hydrogen maleate anion

Rı́os¹,

Rodríguez²

1993

Can. J. Chem.

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“…Each Na atom has two close Na neighbors at 3. (4) -0.362 (4) 0.308(2) 0.085(9) 0.285 (2) 0.054(7) 0.583 (2) 0.069(8) 0.462 (2) 0.053(7) …”

Section: Discussionmentioning

confidence: 99%

“…The structure was later refined at 120 Κ by Olovsson et al [2]. In order to gain further insight into the nature of the possible intramolecular asymmetric hydrogen bonds, it was necessary to redetermine the crystal structure of Na(C4H304) · 3H2O by using accurate X-ray diffraction data at room temperature.…”

Section: Discussionmentioning

confidence: 99%

Refinement of the crystal structure of sodium hydrogen maleate trihydrate, NaH(C4H2O4) * 3H2O, at room temperature

Zheng¹,

Kong²,

Lin³

2001

Zeitschrift Für Kristallographie - New Crystal Structures

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_C4H Source of material0.42 g (3.60 mmol) maleic acid was dissolved in 10 ml CH3OH/H2O (1:1 v/v) and then 1.0 ml (1 M) Na 2 C0 3 was added dropwise. The resulting solution (pH = 2.3) was allowed to stand at room temperature. Colorless needle-like crystals were grown by slow evaporation for several weeks. DiscussionNearly three decades ago, the crystal structure of sodium hydrogen maleate trihydrate was partially established by Gupta and coworkers using the photographic X-ray diffraction data collected at room temperature, but unfortunately hydrogen atoms were not located [ 1 ]. The structure was later refined at 120 Κ by Olovsson et al. [2]. In order to gain further insight into the nature of the possible intramolecular asymmetric hydrogen bonds, it was necessary to redetermine the crystal structure of Na(C4H304) · 3H2O by using accurate X-ray diffraction data at room temperature.In the crystal structure of the title compound, the hydrogen maleate (HOO(CH)2COO~) anions exhibit strong intramolecular asymmetric hydrogen bonds between two crystallographically distinct Ο atoms, namely 02 and 04, with J(02-04) = 2.442(2) Ä, Z02-H-04 = 173°. Such asymmetric hydrogen bonds are considerably shorter than those reported for symmetric hydrogen bonds, which are in general shorter than asymmetric ones [3,4]. In comparison with the respective ί/iso values of 0.0376(6) A 2 and 0.0369(3) A 2 for the associated 02 and 04 atoms, the reasonable Uho values of0.067(7) A 2 for the Η atom suggests that the present asymmetric hydrogen bonds are dynamically ordered. The short-* Correspondence author (e-mail: zhengcm@nbu.edu.cn) est CI-Ol bond (1.218(2) Ä) and longest CI-02 bond (1.300(2) A) indicate the double and single bond characters, respectively. The hydrogen atom is covalently bonded to the 02 atom (d(Ο-Η) = 1.00(2) A), which implies that the terminal containing CI atom belongs to the carboxylic group. For the carboxylate terminal, the C4-03 bond of 1.245(2) A is slightly shorter than that of 1.266(2) A to the 04 atom involved in the intramolecular hydrogen bond. The center C2-C3 bond of 1.329(2) A is significantly shorter than the remaining ones averaged at 1.494 A, indicating more double bond character. Owing to the fixation effect of the intramolecular hydrogen bonds, all atom s of the hydrogen maleate anion lie in a common plane. The Na + cations in the crystal structure are surrounded by six Ο atoms from five H2O molecules and one hydrogen maleate anion to form distorted NaOe octahedra with d(Na-O) = 2.380 A -2.476 A. Through two pairs of crystallographically equivalent bidentate bridging water Ο atoms, namely 05 and 07, the NaC>6 octahedra are edge shared resulting in one-dimensional (ID) J[Na(H20)^-H20)4/2(H00(CH) 2 C00)] chains along the [100] direction. Each Na atom has two close Na neighbors at 3.490( 1) A and 3.497(1) A, respectively. The formed ID chains are held into 2D layers parallel to (010) by linear interchain hydrogen bonds (

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“…This is consistent with the reports of crystal structures in which Na + also coordinates to undissociated carboxyl groups, such as in sodium hydrogen maleate trihydrate. 23,24 However, there are still very few examples in the literature of such behavior.…”

Section: Crystal Growth and Designmentioning

confidence: 99%

Unusual Ionic Bond and Solubility Mechanism of Na_nPQQ (n = 0–4) Crystals

Ikemoto

Sakamoto

Tanaka³

et al. 2017

Crystal Growth & Design

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A comparative study of van der Waals and ionic crystals can provide vital information for the medical and food industries. In this work, we investigated the coenzyme pyrroloquinoline quinone (PQQ), which contains three carboxyl groups coupled to imidazole, pyridine, and quinone. Whole-crystal analysis (crystal-ome) was attempted for Na n PQQ (n = 0–4) crystals. All deprotonation sites were found to be dependent on pK a except for the Na sites, which cannot be explained by pK a. The Na1PQQ crystal exhibited an unusual ionic bond, forming COOH–Na+ at one of the carboxyl sites in the structure. The difference in the solubility of the van der Waals and ionic crystals was also investigated, with a focus on the dissolution processes of Na0PQQ and Na2PQQ, by combining molecular dynamics simulations with experiments that define the crystal surfaces. This study is the first step toward developing a general rule to link the different types of crystal structures with different dissolution mechanisms and rates.

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Neutron diffraction study of sodium hydrogen maleate trihydrate, NaH[C4H2O4].3H2O, at 120 K

Abstract: Abstract. M r = 192.10, triclinic, P1, a = 5.927 (2), b=6.288(2), c= 11.222(4)A, it= 104.00(2), /~= 91.47 (2), ~,= 100.26 (2) ° , V= 398.3 (3)/k 3, Z= 2,

Cited by 26 publications

References 10 publications

Ab initio study of the structure of the hydrogen maleate anion

Ab initio study of the structure of the hydrogen maleate anion

Refinement of the crystal structure of sodium hydrogen maleate trihydrate, NaH(C4H2O4) * 3H2O, at room temperature

Unusual Ionic Bond and Solubility Mechanism of Na_nPQQ (n = 0–4) Crystals

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Neutron diffraction study of sodium hydrogen maleate trihydrate, NaH[C4H2O4].3H2O, at 120 K

Abstract: Abstract. M r = 192.10, triclinic, P1, a = 5.927 (2), b=6.288(2), c= 11.222(4)A, it= 104.00(2), /~= 91.47 (2), ~,= 100.26 (2) ° , V= 398.3 (3)/k 3, Z= 2,

Cited by 26 publications

References 10 publications

Ab initio study of the structure of the hydrogen maleate anion

Ab initio study of the structure of the hydrogen maleate anion

Refinement of the crystal structure of sodium hydrogen maleate trihydrate, NaH(C4H2O4) * 3H2O, at room temperature

Unusual Ionic Bond and Solubility Mechanism of NanPQQ (n = 0–4) Crystals

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Unusual Ionic Bond and Solubility Mechanism of Na_nPQQ (n = 0–4) Crystals