Structures of a partially deuterated sodium trihydrogen dimalonate and sodium hydrogen malonate (a reinvestigation) at 120 K

Kalsbeek, Nicoline

doi:10.1107/s0108270191012489

Cited by 8 publications

(5 citation statements)

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“…Incomplete dissociation of H 2 (mal) changes the metal/ligand ratio necessary for charge neutrality, as well as the character of H‐bonds in crystal structure in comparison with mal 2– , and hence these have an influence on the coordination mode of the ligands and the network topology. Thus, the coordination formulas AK 41 and AK 42 , as well as the corresponding underlying topologies 5‐c 3D 5,5T7 and 6‐c 3D 6/4/t7, in complexes [Na(Hmal)] (Figure S6a in the Supporting Information),, and [K(Hmal)] (Figure S6b in the Supporting Information), differ from those described above for [Sr(mal)] and [Pb(mal)] (Figure S2 in the Supporting Information).…”

Section: Resultsmentioning

confidence: 73%

Chemical Design of Heterometallic Coordination Polymers Based on {Cu(Me₂mal)₂} Fragment

et al. 2016

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Topological methods of analysis of coordination networks have become an integral part of design of coordination polymers, MOFs, and zeolites. It helps to chemists to understand the novelty of findings, to reveal relations between different structures, to propose new design concepts, and to communicate effectively with each other. However, this is not the limit of the methods. Description of coordination environment of structural units (metal atoms, ligands, SBUs), network topology (topological type), and topology of entanglement (entanglement pattern) intrinsically leads to finding relations between the topological parameters. Further, the correlations can be grouped (systematized) in a hierarchical manner to produce a knowledge database for design and prediction of new materials (their structure and properties) [1, 2]. Thus, new structural characteristics, the so-called descriptors, have to be invented for prediction of particular structural features. For example, we have proposed to use topological type of Hopf ring net for analysis of topology entanglements in coordination networks. Now we put forward Extended ring net (ERN), which incorporates information about topology of entangled nets and topology of entanglements. ERN is able to distinguish patterns of entanglements up to isomorphism and polymorphism, that allowed us to describe new type of isomerism of coordination polymers, entanglement isomerism. MOF structures are usually considered as a result of assembly of secondary building units in an isoreticular manner. Usually SBU is considered as a topologically dense 0D polynuclear complex group, which coordination figure is predetermined by orientation of points of extension (functional groups of ligands connected by linkers). However, many practically important MOFs contain infinite SBUs; e.g. rod-shaped 1D {AlOH(CO2)2} groups are connected by benzene linkers in parallel fashion into framework MIL-53. We have produced a comprehensive systematics of infinite SBUs and ways for their connection with new algorithms of rod-MOFs description as 2D net of rods connections. Selection of correct structural groups is also important for design of self-catenated networks. We proposed a universal algorithm for selection of all reasonable subnets and determining the structure driving ones. To describe the geometry and topology of voids and channels in porous structures we combined topological methods and Voronoi partitioning. The improved Voronoi partitioning provides much more characteristics of porous structures, e.g. periodicity, topology and crystallographic orientation of channels, minimal cages of framework, open sights of metal atoms etc. These descriptors give us an opportunity to define metal-organic nanotube as a 1-periodic tiling of face-shared 3D tiles. To enhance the usability of the results of topological analysis we collected values of descriptors into a knowledge database [2]. The database was applied in finding relations between topological parameters for heterometallic coordination polymers based on {C...

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Section: Resultsmentioning

confidence: 73%

Chemical Design of Heterometallic Coordination Polymers Based on {Cu(Me₂mal)₂} Fragment

et al. 2016

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“…As in the guanidium salt, the hydrogen malonate anion in 4 is stabilized by a short intramolecular hydrogen bond of Speakman’s B 2 type . The O···O distance of 2.422(2) Å is at the low end of the range observed in other salts (2.41–2.51 Å − ), while the O–H···O angle is less bent (161° in 4 , typical range 153–159° − ). The carboxyl and carboxylate groups form a dihedral angle of 5.6(5)°.…”

Section: Resultsmentioning

confidence: 93%

“…36 By contrast, an extremely short asymmetric intramolecular hydrogen bond (graph-set notation S(6); Speakman's type B) is observed in guanidinium, 37 benzylammonium, 4-picolinium, 38 melaninium hydrogen malonate, 39 and in partially deuterated sodium trihydrogendimalonate with a nearly planar conformation of the monoanion. 40 In trimethoprim hydrogen malonate, the carboxyl and carboxylate groups form an intramolecular hydrogen bond, and the dihedral angle is 18.8(2)°. As in the guanidium salt, the hydrogen malonate anion in 4 is stabilized by a short intramolecular hydrogen bond of Speakman's B 2 type.…”

Section: ■ Resultsmentioning

confidence: 99%

“…Hydrogen bonded chains of hydrogen malonate anions are also present in the potassium salt; however, the two carboxyl groups are coplanar . By contrast, an extremely short asymmetric intramolecular hydrogen bond (graph-set notation S(6); Speakman’s type B) is observed in guanidinium, benzylammonium, 4-picolinium, melaninium hydrogen malonate, and in partially deuterated sodium trihydrogendimalonate with a nearly planar conformation of the monoanion . In trimethoprim hydrogen malonate, the carboxyl and carboxylate groups form an intramolecular hydrogen bond, and the dihedral angle is 18.8(2)°.…”

Section: Resultsmentioning

confidence: 99%

“…40 In trimethoprim hydrogen malonate the carboxyl and carboxylate groups form an intramolecular H bond and the dihedral angle is 18.8(2)º. As in the guanidium salt, the hydrogen malonate anion in 4 is stabilized by a short intramolecular H bond of Speakman's B2 type.…”

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Hydrogen Bonding Networks and Solid-State Conversions in Benzamidinium Salts

Kamali

Aljohani

McArdle

et al. 2015

Crystal Growth & Design

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Ten benzamidinium salts of carboxylic acids, amides and sulfonamides have been crystallized from solution. Single-crystal X-ray analyses revealed various hydrogen bonding motifs which are discussed in terms of supramolecular synthons and graph sets. Benzamidinium hydrogen maleate (5a) crystallizes as large needles of up to > 3 cm length. Attempts to influence the crystal habit and size through a change of solvent and the presence of additives yielded a second polymorph (5b). The formation of the benzamidinium salts by mechanochemical reaction was also investigated. Grinding of benzamidine with nicotinic acid, salicylic acid, paminobenzoic acid, cyanuric acid, pimelic acid, saccharin and sulfathiazole with mortar and pestle or using a ball-mill gave compounds identical to those obtained by crystallization from solution. Time-dependent X-ray powder patterns of a stoichiometric benzamidine/cyanuric acid mixture suggested that the mechanochemical salt formation occured via the amorphous state. Ball-milling of benzamidine with sulfamerazine generated amorphous benzamidinium sulfamerazinate that was stable towards crystallization for at least two weeks, when stored at 25 % relative humidity.2

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Short hydrogen bonds in salts of dicarboxylic acids; structural correlations from solid-state 13C and 2H NMR spectroscopy

Kalsbeek

Schaumburg

Larsen

1993

Journal of Molecular Structure

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Structures of a partially deuterated sodium trihydrogen dimalonate and sodium hydrogen malonate (a reinvestigation) at 120 K

Cited by 8 publications

References 7 publications

Chemical Design of Heterometallic Coordination Polymers Based on {Cu(Me₂mal)₂} Fragment

Chemical Design of Heterometallic Coordination Polymers Based on {Cu(Me₂mal)₂} Fragment

Hydrogen Bonding Networks and Solid-State Conversions in Benzamidinium Salts

Short hydrogen bonds in salts of dicarboxylic acids; structural correlations from solid-state 13C and 2H NMR spectroscopy

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Structures of a partially deuterated sodium trihydrogen dimalonate and sodium hydrogen malonate (a reinvestigation) at 120 K

Cited by 8 publications

References 7 publications

Chemical Design of Heterometallic Coordination Polymers Based on {Cu(Me2mal)2} Fragment

Chemical Design of Heterometallic Coordination Polymers Based on {Cu(Me2mal)2} Fragment

Hydrogen Bonding Networks and Solid-State Conversions in Benzamidinium Salts

Short hydrogen bonds in salts of dicarboxylic acids; structural correlations from solid-state 13C and 2H NMR spectroscopy

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Chemical Design of Heterometallic Coordination Polymers Based on {Cu(Me₂mal)₂} Fragment

Chemical Design of Heterometallic Coordination Polymers Based on {Cu(Me₂mal)₂} Fragment