Article ID Journal Published Year Pages File Type
5394620 Computational and Theoretical Chemistry 2012 8 Pages PDF
Abstract
► Paired interacting orbitals method is applied for Mo/SiO2 and Mo/HZSM-5 catalysts. ► Ethene cycloaddition to the surface Mo methylidene species is studied. ► Electronic structure of ethene complexes depends on the support properties. ► The bonds in the transition states are formed in an asynchronous manner. ► Total overlap population is proposed as a reactivity index.
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Related Topics
Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry
Preview
Paired interacting orbitals (PIO) study of Mo/SiO2 and Mo/HZSM-5 catalysts for olefin metathesis
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