Metathesis activity and properties of Mo-alkylidene sites differently located on silica. A density functional theory study

Article Abstract:

Ethene metathesis proceeding on Mo-methylidene centers on silica is analyzed with density functional theory, applying the cluster approach to model a silica surface. The DFT calculations of metathesis activity of the Mo-methylidene, Mo-ethylidene, and molybdacyclobutane surface complexes, as well as the calculated relative stabilities of the Mo-alkylidene structures show that the Mo centers replacing two silanols from adjacent geminal pairs of silica surface are the most adequate models of the real active sites.

United States, Cyclic Crude and Intermediate Manufacturing, Ethylene

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Reaction mechanism of the acidic hydrolysis of highly twisted amides: Rate acceleration caused by the twist of the amide bond

Article Abstract:

An ab initio study of the acid hydrolysis of a highly twisted amide and a planar amide analogue is used to investigate the effect that the twist of the amide bond has on the reaction barriers and mechanism of acid hydrolysis. The results would help in understanding the kinetic data of the rate acceleration of amides upon twisting and the relation of the observed rate acceleration with intrinsic differential reactivity upon loss of amide bond resonance.

Hydrolysis, Amides, Chemical properties, Potential energy, X-ray analysis

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