Topological Databases: Why Do We Need Them for Design of Coordination Polymers?

Alexandrov, Eugeny V.; Шевченко, А. П.; Блатов, В. А.

doi:10.1021/acs.cgd.8b01721

Cited by 99 publications

(75 citation statements)

References 54 publications

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“…2,16,17 A unified approach would be advantageous both from a synthesis and an understanding perspective. Note, however, we do not in any way seek to supersede or diminish current efforts to generate solid algorithms for the automatic analysis of the large amount of crystallographic data now available 18,19 ; we find these absolutely essential.…”

Section: The Bigger Picturementioning

confidence: 98%

A unified topology approach to dot-, rod-, and sheet-MOFs

Noa

Abrahamsson

Ahlberg

et al. 2021

Chem

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We offer insights into how network topology influences stability of metal-organic frameworks and suggest the application of rare sheet-MOFs, where metal ions and linkers form infinite 2D units (SBUs) as a strategy for achieving higher stability. We also demonstrate a unified topology approach to MOFs exemplified by the dot-, rod-, and sheet-MOFs reported. These MOFs are based on vicinal dicarboxylates, which we propose as a way to prepare rod-MOFs. Cyclic voltammetry suggests Ce(IV)-MOFs as being more stable than expected with potential electrochemical applications.

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Section: The Bigger Picturementioning

confidence: 98%

A unified topology approach to dot-, rod-, and sheet-MOFs

Noa

Abrahamsson

Ahlberg

et al. 2021

Chem

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“…The topological analysis was performed in order to better understand the connections in the 2D network and determine some correlation with known coordination polymers. [30,[37][38][39][40] Looking at Figure 1c,d, Cu1 results in a 5-connected node, Cu2 in a 4-connected one, while Cu3 is only 2-connected and it does not contribute to the final topology. Also, the pc 2 p ligand of P1 and P2 atoms is 2-connected (see Figure 1a).…”

Section: X-ray Structure Determinationmentioning

confidence: 99%

“…The X-ray analysis of 1 revealed a two-dimensional network with a potential porous structure, a unique characteristic in the family of the metal diphosphinate series. Topological analysis [30] was also carried out and it revealed a new topology type for 2 in the field of MOF and coordination polymers. In water 1 and 2 did not interconvert as shown by the thermal behavior of 1 and 2 studied by TGA and Temperature Dependent Powder Diffraction experiment (TDXD).…”

Section: Introductionmentioning

confidence: 99%

Mechanochemical Access to Elusive Metal Diphosphinate Coordination Polymer

et al. 2019

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Several binary metal diphosphinate compounds (ML) have been reported for diphosphinate bonded by a single methylene fragment. In case of longer bridges, binary products are difficult to isolate in crystalline form. Here, using a solvent assisted mechano-chemistry synthesis, we report two new ML crystalline phases, one hydrated and one anhydrous. The hydrated phase is a 2D coordination polymer with an open framework structure. Its network displays a new topology for coordination polymers and metal organic frameworks. The thermal behavior of the two phases has been studied. Finally, the importance of the bridge length is discussed in view of known metal diphosphinate compounds.

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“…A considerable amount of work has been done on computational approaches to MOF analysis. Databases of MOF geometries and topologies have been established (Alexandrov et al, 2019). One of the most useful resources to help with the assignment of the structure of the frameworks and nets is the Reticular Chemistry Structure Resource (RCSR) database (O'Keeffe et al, 2008).…”

Section: Mofs and Other Framework Structuresmentioning

confidence: 99%

The need for a new generation of substructure searching software

Raithby¹,

Taylor²

2021

Acta Crystallogr Sect B

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Advances in synthetic chemistry mean that the molecules now synthesized include increasingly complex entities with mechanical bonds or extensive frameworks. For these complex molecular and supramolecular species, single-crystal X-ray crystallography has proved to be the optimal technique for determining full three-dimensional structures in the solid state. These structures are curated and placed in structural databases, the most comprehensive of which (for organic and metallo–organic structures) is the Cambridge Structural Database. A question of increasing importance is how users can search such databases effectively for these structures. Here some of the classes of complex molecules and supramolecules and the challenges associated with searching for them are highlighted. The idea of substructure searches that involve topological searches as well as searches for molecular fragments is developed, and significant enhancements are proposed to substructure search programs that are both achievable and highly beneficial for both the database user community and the broader chemistry community.

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Topological Databases: Why Do We Need Them for Design of Coordination Polymers?

Cited by 99 publications

References 54 publications

A unified topology approach to dot-, rod-, and sheet-MOFs

A unified topology approach to dot-, rod-, and sheet-MOFs

Mechanochemical Access to Elusive Metal Diphosphinate Coordination Polymer

The need for a new generation of substructure searching software

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