The isomerization equilibrium between cis and trans chloride ruthenium olefin metathesis catalysts from quantum mechanics calculations.

The isomerization equilibrium between cis and trans chloride ruthenium olefin metathesis catalysts from quantum mechanics calculations. Research Abstract Details 

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The isomerization equilibrium between cis and trans chloride ruthenium olefin metathesis catalysts from quantum mechanics calculations. Abstract Text:

Diego Benitez,William A Goddard,

The cis-trans chloride isomerization of a ruthenium olefin metathesis catalyst is studied using quantum mechanics (B3LYP DFT), including the Poisson-Boltzmann (PBF) continuum approximation. The predicted geometries agree with experiment. The energies in methylene chloride, lead to DeltaG = -0.70 kcal/mol and a cis:trans ratio of 76:24, quite close to the experimental value of DeltaG = -0.78 kcal/mol or c:t 78:22. In contrast, we predict that in benzene c:t = 4:96 in agreement with the experimental observation of only the trans isomer. Our calculated relative activation energies explain the observed difference in initiation rates and suggest that each isomer should be isolable in high ratio by simply changing solvent.

The isomerization equilibrium between cis and trans chloride ruthenium olefin metathesis catalysts from quantum mechanics calculations. Publishing Authors By Initials

D Benitez,WA Goddard,

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The isomerization equilibrium between cis and trans chloride ruthenium olefin metathesis catalysts from quantum mechanics calculations. Journal Published:

PUBLICATION TYPE: Journal Article

Journal: Journal of the American Chemical Society

VOLUME: 127

Page Numbers: 12218-9

Journal Abbreviation: J. Am. Chem. Soc.

ISSN: 0002-7863

DAY: 7

MONTH: Sep

YEAR: 2005

The isomerization equilibrium between cis and trans chloride ruthenium olefin metathesis catalysts from quantum mechanics calculations. Information

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LANGUAGE: eng

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Grant and Affiliation Information for The isomerization equilibrium between cis and trans chloride ruthenium olefin metathesis catalysts from quantum mechanics calculations.

AFFILIATION: Materials and Process Simulation Center, Beckman Institute, California Institute of Technology, Pasadena, California 91125, USA.

Country: United States

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MEDLINETA: J Am Chem Soc

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