The formation of the first carbon−carbon bond in the methanol to gasoline (MTG) process has been examined with density functional theory. Two reaction pathways survive. One is the CO-catalyzed mechanism and the other is the new mechanism that involves the reaction of methane and formaldehyde. The new mechanism is one of the most energetically favorable and is consistent with available experiments.

A three-component molecular cocrystal material has been prepared by a solvent-free route involving mechanical grinding of the pure phases of the individual components. This material is not accessible from conventional solution-state crystallization procedures. Due to the fact that the grinding procedure intrinsically leads to a microcrystalline powder sample, the use of powder X-ray diffraction data is essential for structure determination. This work emphasizes the scope and utility of ab initio structure solution directly from powder X-ray diffraction data for carrying out structural characterization of new materials prepared via the solid-state grinding route, leading to the opportunity to establish structure-property relationships for such materials.

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Co-grinding of crystals of racemic-bis-beta-naphthol (rac-BN) and benzoquinone (BQ) produces a novel crystal adduct through crystal sheering and molecular diffusion processes in the solid state, which is structurally distinct from adducts obtained from solution or melt.