Understanding Structural and Dynamic Properties of Well-Defined Rhenium-Based Olefin Metathesis Catalysts, Re(⋮CR)(CHR)(X)(Y), from DFT and QM/MM Calculations
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DFT study on the reaction mechanism of the ring closing enyne metathesis (RCEYM) catalyzed by molybdenum alkylidene complexes.Heterolytic cleavage of ammonia N–H bond by bifunctional activation in silica-grafted single site Ta(V) imido amido surface complex. Importance of the outer sphere NH3 assistanceDFT calculations of d0M(NR)(CHtBu)(X)(Y) (M = Mo, W; R = CPh3, 2,6-iPr–C6H3; X and Y = CH2tBu, OtBu, OSi(OtBu)3) olefin metathesis catalysts: structural, spectroscopic and electronic propertiesStructure, spectroscopic and electronic properties of a well defined silica supported olefin metathesis catalyst, [(SiO)Re(CR)(CHR)(CH2R)], through DFT periodic calculations: silica is just a large siloxy ligandUnderstanding surface site structures and properties by first principles calculations: an experimental point of view!
P2860
Understanding Structural and Dynamic Properties of Well-Defined Rhenium-Based Olefin Metathesis Catalysts, Re(⋮CR)(CHR)(X)(Y), from DFT and QM/MM Calculations
description
im März 2005 veröffentlichter wissenschaftlicher Artikel
@de
wetenschappelijk artikel
@nl
наукова стаття, опублікована в березні 2005
@uk
name
Understanding Structural and D ...... rom DFT and QM/MM Calculations
@en
Understanding Structural and D ...... rom DFT and QM/MM Calculations
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type
label
Understanding Structural and D ...... rom DFT and QM/MM Calculations
@en
Understanding Structural and D ...... rom DFT and QM/MM Calculations
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prefLabel
Understanding Structural and D ...... rom DFT and QM/MM Calculations
@en
Understanding Structural and D ...... rom DFT and QM/MM Calculations
@nl
P356
P1433
P1476
Understanding Structural and D ...... rom DFT and QM/MM Calculations
@en
P2093
Christophe Copéret
Xavier Solans-Monfort
P304
P356
10.1021/OM048997S
P577
2005-03-01T00:00:00Z