Theoretical Prediction and Experimental Evaluation of Topological Landscape and Thermodynamic Stability of a Fluorinated Zeolitic Imidazolate Framework

Arhangelskis, Mihails; Novendra, Novendra; Akimbekov, Zamirbek; Dayaker, Gandrath; Marrett, Joseph; Ayoub, George M.; Morris, Andrew J.; Farha, Omar K.; Friščić, Tomislav; Navrotsky, Alexandra

doi:10.1021/acs.chemmater.9b00994

Cited by 38 publications

(73 citation statements)

References 62 publications

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“…[278][279][280][281] A key differece is that ESF maps for organic materials includes information on the predicted crystal lattice energy-effectively, the likely propensity for the structure to exist-which is not generally a feature in MOF structural screens. [282] The use of ESF maps in the discovery of functional organic crystals has also been used for materials, such as organic semiconductors. [283] The complementary 2 2 R (8) hydrogen bonding motif formed between two carboxylic acids ( Figure 13) has been shown to direct a series of low-density hydrogen-bonded networks.…”

Section: Tuning Crystal Porosity By Controlling Molecular Packingmentioning

confidence: 99%

The Chemistry of Porous Organic Molecular Materials

Little

Cooper

2020

Adv Funct Materials

277

189

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Porous organic molecular materials are a subclass of porous solids that are defined by their modular, molecular structures, and the absence of extended covalent or coordination bonding in the solid-state. As a result, porous molecular materials are soluble and they can be processed into different forms, such as mixed matrix membranes. The structure of the porous modules can be fine-tuned for specific applications, such as gas isotope separations, and in some cases the solid-state properties of these materials can be defined by the structure of the porous molecule as viewed in isolation. In this review, the authors focus on the design of porous organic molecular materials and how their properties can be tuned for specific applications by using crystal engineering techniques. The authors distinguish between strategies where porosity is defined largely by the molecule itself, for example, in porous organic cages, and cases where porosity is generated by the solidstate crystalline assembly. They emphasize the importance of computational techniques in the de novo design of functional, porous organic molecular materials, and how molecular modeling is applied to understand the properties of these materials.

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Section: Tuning Crystal Porosity By Controlling Molecular Packingmentioning

confidence: 99%

The Chemistry of Porous Organic Molecular Materials

Little

Cooper

2020

Adv Funct Materials

277

189

View full text Add to dashboard Cite

show abstract

“…Lattice energy minimisation using Born model interatomic potentials then allows low energy structures to be identified. Other topological approaches in zeolite science are discussed by for example Treacy and co-workers; [47][48] and as discussed by Arhangelskis et al 49 , the approach has also been extended to the intensively studied family of metal organic framework (MOF) structures in which a framework structures are generated by linking inorganic structural motifs for example MO6 octahedra with organic linkers.…”

Section: Genetic Algorithm Techniquesmentioning

confidence: 99%

Structure prediction of crystals, surfaces and nanoparticles

Woodley

Day

Catlow

2020

Phil. Trans. R. Soc. A.

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We review the current techniques used in the prediction of crystal structures and their surfaces and of the structures of nanoparticles. The main classes of search algorithm and energy function are summarized, and we discuss the growing role of methods based on machine learning. We illustrate the current status of the field with examples taken from metallic, inorganic and organic systems. This article is part of a discussion meeting issue ‘Dynamic in situ microscopy relating structure and function’.

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“…This plainly indicates that the theoretical approach can effectively play a complementing role to the experimental research and suggests that it is even capable to predict the atypical routes of crystallization. What is more, it can also reveal the potential usefulness of some specific substituents in already known substances [83] and therefore speeds up the laboratory synthesis. Moreover, it helps to state sometimes quite unusual hypothesis, which probably would not be revealed otherwise, like the existence of a new pyrazinium hydrogen sulfate P1 polymorph with an unusually high dipole moment [84].…”

Section: Crystal Structure Predictionmentioning

confidence: 99%

Periodic DFT Calculations—Review of Applications in the Pharmaceutical Sciences

2020

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In the introduction to this review the complex chemistry of solid-state pharmaceutical compounds is summarized. It is also explained why the density functional theory (DFT) periodic calculations became recently so popular in studying the solid APIs (active pharmaceutical ingredients). Further, the most popular programs enabling DFT periodic calculations are presented and compared. Subsequently, on the large number of examples, the applications of such calculations in pharmaceutical sciences are discussed. The mentioned topics include, among others, validation of the experimentally obtained crystal structures and crystal structure prediction, insight into crystallization and solvation processes, development of new polymorph synthesis ways, and formulation techniques as well as application of the periodic DFT calculations in the drug analysis.

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Theoretical Prediction and Experimental Evaluation of Topological Landscape and Thermodynamic Stability of a Fluorinated Zeolitic Imidazolate Framework

Cited by 38 publications

References 62 publications

The Chemistry of Porous Organic Molecular Materials

The Chemistry of Porous Organic Molecular Materials

Structure prediction of crystals, surfaces and nanoparticles

Periodic DFT Calculations—Review of Applications in the Pharmaceutical Sciences

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