Crystal structure and computational investigation of an analogue of Grubbs' second generation catalyst with a fluorous phosphine. Academic Article

abstract

• A fluorous phosphine analogue of Grubbs' second generation olefin metathesis catalyst, (H(2)IMes)((R(f8)(CH(2))(2))(3)P)(Cl)(2)Ru(=CHPh) (1; H(2)IMes/R(f8) = 1,3-dimesityl-4,5-dihydroimidazol-2-ylidene/(CF(2))(7)CF(3)) is crystallized and the X-ray structure analyzed in detail. The bond lengths and angles about ruthenium are compared to those of two solvates and five derivatives of Grubbs' second generation catalyst. All exhibit distorted square pyramidal geometries in which the alkylidene ligands occupy apical positions, and geometric trends are interpreted with the help of density functional calculations. The perfluoroalkyl groups (1) exhibit helical conformations, as manifested by various torsional relationships, (2) segregate in the lattice, and (3) align in pairs of opposite helical chiralities.

authors

• Bazzi, Hassan Said
• Brothers, Ed
• Gladysz, John

published proceedings

• Inorg Chem

altmetric score

• 1

author list (cited authors)

• Tuba, R., Brothers, E. N., Reibenspies, J. H., Bazzi, H. S., & Gladysz, J. A.

citation count

• 22

complete list of authors

• Tuba, Robert||Brothers, Edward N||Reibenspies, Joseph H||Bazzi, Hassan S||Gladysz, John A

publication date

• September 2012

publisher

• American Chemical Society (ACS)  Publisher

published in

• Inorganic Chemistry  Journal

keywords

• Alkenes
• Catalysis
• Crystallography, X-Ray
• Hydrocarbons, Fluorinated
• Models, Molecular
• Molecular Structure
• Organometallic Compounds
• Phosphines
• Quantum Theory
• Ruthenium

PubMed Central ID

• 22954330

Digital Object Identifier (DOI)

• 10.1021/ic301434g

start page

• 9943

end page

• 9949

volume

• 51

issue

• 18

URL

• http://dx.doi.org/10.1021/ic301434g