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.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2005
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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.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2006
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