Light-Emitting Self-Assembled Materials Based on d(8) and d(10) Transition Metal Complexes.

Metal–organic frameworks (MOFs) are porous materials constructed from modular molecular building blocks, typically metal clusters and organic linkers. These can, in principle, be assembled to form an almost unlimited number of MOFs, yet materials reported to date represent only a tiny fraction of the possible combinations. Here, we demonstrate a computational approach to generate all conceivable MOFs from a given chemical library of building blocks (based on the structures of known MOFs) and rapidly screen them to find the best candidates for a specific application. From a library of 102 building blocks we generated 137,953 hypothetical MOFs and for each one calculated the pore-size distribution, surface area and methane-storage capacity. We identified over 300 MOFs with a predicted methane-storage capacity better than that of any known material, and this approach also revealed structure–property relationships. Methylfunctionalized MOFs were frequently top performers, so we selected one such promising MOF and experimentally confirmed its predicted capacity.

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Large-scale screening of hypothetical metal-organic frameworks

Reference LPI-ARTICLE-1999-017View record in Web of Science Record created on 2006-02-21, modified on 2017-05-12

/pdf/metal-oxide-surfaces-and-their-interactions-with-aqueous-22jt31pax0.pdf

Metal Oxide Surfaces and Their Interactions with Aqueous Solutions and Microbial Organisms.

Commensurate adsorption of hydrocarbons and alcohols in microporous metal organic frameworks.

Recently accumulated experimental evidence for aurophilic interactions in and between molecular gold(I) compounds and the results of pertinent theoretical calculations are reviewed for the period from 2007 to mid-2011. The influence of the intra- and intermolecular bonding contacts between the closed-shell metal centres, Au–Au, on the molecular and crystal structures, and the consequences of these effects for the chemical and physical properties of gold compounds are summarized for the various classes of mono- and polynuclear systems. The literature survey builds on the contents of previous reviews and relates new experimental and theoretical findings to earlier observations (353 references).

Aurophilic interactions as a subject of current research: an up-date

Crystal structure and structure-related properties of ZSM-5

ZEOLITE ZSM-5 (ref. 1) is a member of a new class of shape selective catalysts with unique channel structures which differ from the familiar large-pore faujasite and small-pore zeolites such as Linde Type A and erionite. They also possess unusual catalytic properties and have high thermal stability. We have determined their structure using model building, single crystal and powder X-ray data.

Structure of synthetic zeolite ZSM-5

ZSM-5 (refs 1, 2) is a member of a new class of shape selective catalysts which have unique channel structures with 10-membered ring openings. These catalysts have unusual properties. They can selectively convert methanol to high quality gasoline3–6 and are used in commercially significant processes, such as distillate dewaxing, ethylbenzene synthesis, xylene isomerisation and toluene disproportionation5,7 The framework of ZSM-5 (ref. 2) contains a novel configuration of linked tetrahedra consisting of eight five-membered rings. These configurational units may be linked through edges to form chains and the chains to form a three-dimensional framework which describes an intersecting channel system with openings intermediate between those in zeolite Linde type A and faujasite. We report here the synthesis and structure of another member of this family, ZSM-11.

George T. Kokotailo

Papers

Crystal structure and structure-related properties of ZSM-5

Structure of synthetic zeolite ZSM-5

Synthesis and structure of synthetic zeolite ZSM-11

The crystal chemistry of rare earth faujasite-type zeolites

Crystal and molecular structures of zinc and cadmium O,O-diisopropyl phosphorodithioates