Assembling molecular species into 3D frameworks: Computational design and structure solution of hybrid materials

摘要: Abstract We present here the computational prediction of hybrid organic–inorganic extended lattices. The production candidate crystal structures is successfully performed by direct-space assembly building-units using AASBU ( A utomated ssembly S econdary B uilding U nits) method, mixing independent organic and inorganic units. Hybrid candidates that are compatible with imposed metal:organic ratio generated their cell parameters, space group, atomic positions, along simulated diffraction pattern. Since no explicit limit regarding nature, number, size units, or building-block involved, method offers boundless potential for exploring frameworks in terms topological diversity. most appealing development arises from computer-assisted design frameworks. Indeed, a significant number systems, it well-known controlled synthesis conditions can promote occurrence specific building-units, which serve to “propagate” infinite structure. believe approach presented herein valuable create virtual libraries viable polymorphs. further show how has proven be, first time realm hybrids, tangible route towards structure solution direct space, exemplified determination two complex structures, MIL-100 MIL-101 . This challenging area special interest when high quality data not available very large sizes involved. structural model starting minimal knowledge such as ratio, shown be possible. With hand, formerly intractable problems methods based on conventional reciprocal become feasible space.