Abstract
Energy–structure–function (ESF) maps can aid the targeted discovery of porous molecular crystals by predicting the stable crystalline arrangements along with their functions of interest. Here, we compute ESF maps for a series of rigid molecules that comprise either a triptycene or a spiro-biphenyl core, functionalized with six different hydrogen-bonding moieties. We show that the positioning of the hydrogen-bonding sites, as well as their number, has a profound influence on the shape of the resulting ESF maps, revealing promising structure–function spaces for future experiments. We also demonstrate a simple and general approach to representing and inspecting the high-dimensional data of an ESF map, enabling an efficient navigation of the ESF data to identify ‘landmark’ structures that are energetically favourable or functionally interesting. This is a step toward the automated analysis of ESF maps, an important goal for closed-loop, autonomous searches for molecular crystals with useful functions.
Highlights
Energy–structure–function (ESF) maps can aid the targeted discovery of porous molecular crystals by predicting the stable crystalline arrangements along with their functions of interest
Porous molecular crystals are defined by the balance of many weak intermolecular interactions, such as hydrogen bonding and π–π stacking
In the absence of a predictive understanding of molecular assembly in the solid state, it is challenging to rationally select or design appropriate molecular tectons for the synthesis of new functional molecular crystals—this is in sharp contrast to metal–organic frameworks (MOFs) and covalent organic frameworks (COFs), for example, where intuitive isoreticular design strategies have proved powerful[14]
Summary
Energy–structure–function (ESF) maps can aid the targeted discovery of porous molecular crystals by predicting the stable crystalline arrangements along with their functions of interest. Small changes to the molecular structure can drastically change the crystalline packing of the molecule and its propensity for polymorphism, as well as the resultant physical properties It is a long-standing challenge to control the crystallization of organic molecules to achieve specific structures with desired functions. ESF maps, which are constructed using the molecular structure as the only input, reveal the possible structures and properties that are available for the molecule within the energetically accessible regions of its lattice–energy surface This de novo strategy of exploring potential molecules using their predicted ESF maps is applicable to both known and hypothetical molecules, and to any materials properties that can be computed from crystal structures such as gas adsorption and charge transport[16]. It is challenging to explore the highdimensional energetic, structural, and functional landscapes defined by an ESF map—in this respect, they differ from twodimensional geographical maps
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