A Survey of Cocrystals Reported Prior to 2000

Stahly, G. Patrick

doi:10.1021/cg900873t

Cited by 208 publications

(160 citation statements)

References 173 publications

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“…For example, preliminary results show that the molecular pores can be imbibed into various porous supports, such as cellulose filter paper, to introduce a degree of microporosity into otherwise macroporous materials. Our results also suggest the possibility of modular 'mix and match' strategies in which a number of different molecular pores are combined in a single-amorphous solid, each perhaps containing a different chemical functionality 39 , without satisfying the stringent requirements of co-crystallization 40 .…”

Section: Discussionmentioning

confidence: 88%

Porous organic molecular solids by dynamic covalent scrambling

Jiang¹,

Jones²,

Hasell³

et al. 2011

Nat Commun

183

189

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The main strategy for constructing porous solids from discrete organic molecules is crystal engineering, which involves forming regular crystalline arrays. Here, we present a chemical approach for desymmetrizing organic cages by dynamic covalent scrambling reactions. This leads to molecules with a distribution of shapes which cannot pack effectively and, hence, do not crystallize, creating porosity in the amorphous solid. The porous properties can be fine tuned by varying the ratio of reagents in the scrambling reaction, and this allows the preparation of materials with high gas selectivities. The molecular engineering of porous amorphous solids complements crystal engineering strategies and may have advantages in some applications, for example, in the compatibilization of functionalities that do not readily cocrystallize.

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Section: Discussionmentioning

confidence: 88%

Porous organic molecular solids by dynamic covalent scrambling

Jiang¹,

Jones²,

Hasell³

et al. 2011

Nat Commun

183

189

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“…We found that the formation of nal products, H 2 O and N 2 , as shown in Fig. 7, begins shortly aer the initial dissociation of NO 2 , with the population of these nal products at 100 ps increasing dramatically with temperature, thereby increasing the energy release. These nal products in CL-20 appear earlier than in the cocrystal.…”

mentioning

confidence: 74%

The co-crystal of TNT/CL-20 leads to decreased sensitivity toward thermal decomposition from first principles based reactive molecular dynamics

Guo

Zybin

et al. 2015

J. Mater. Chem. A

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To gain an atomistic-level understanding of the experimental observation that the cocrystal TNT/CL-20 leads to decreased sensitivity, we carried out reactive molecular dynamics (RMD) simulations using the ReaxFF reactive force field. We compared the thermal decomposition of the TNT/CL-20 cocrystal with that of pure crystals of TNT and CL-20 and with a simple physical mixture of TNT and CL-20. We find that cocrystal has a lower decomposition rate than CL-20 but higher than TNT, which is consistent with experimental observation. We find that the formation of carbon clusters arising from TNT, a carbon-rich molecule, plays an important role in the thermal decomposition process, explaining the decrease in sensitivity for the cocrystal. At low temperature and in the early stage of chemical reactions under high temperature, the cocrystal releases energy more slowly than the simple mixture of CL-20-TNT. These results confirm the expectation that co-crystallization is an effective way to decrease the sensitivity for energetic materials while retaining high performance.

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“…Given the extensive debate on how to deal with the term 'cocrystal', be it from a chemical or a legal perspective (Stahly, 2009;Childs & Zaworotko, 2009;Desiraju, 2003;Dunitz, 2003), it is probably an act of folly to include the term in the title of any manuscript, let alone in one that aims to briefly address the possible impact that co-crystals and co-crystallizations may have on fundamental and applied chemistry.…”

Section: Introductionmentioning

confidence: 99%