Oxygen atom transfer catalysis: Ligand effects on the key reaction barrier in molybdenum (VI) dioxo systems Academic Article

abstract

• The mechanistic details of oxygen atom transfer from TpRMoO 2(XPh) to PMe3 were investigated for R = 3-iPr and 3-Me and X = O and S by density functional theory (DFT) calculations. The transition state exhibits a hypervalent structure at P and is both lower in energy and later, in contrast to the Hammond postulate. 2010 Elsevier B.V. All rights reserved.

authors

• Hall, Michael

published proceedings

• JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL

author list (cited authors)

• Keith, J. M., Tomic, Z. D., Zaric, S. D., & Hall, M. B.

citation count

• 11

complete list of authors

• Keith, Jason M||Tomic, Zoran D||Zaric, Snezana D||Hall, Michael B

publication date

• June 2010

publisher

• Elsevier  Publisher

published in

• Journal of Molecular Catalysis A: Chemical  Journal

keywords

• Density Functional Theory
• Molybdenum Catalysis
• Oxygen Atom Transfer (oat)
• Phosphine Oxidation

Digital Object Identifier (DOI)

• 10.1016/j.molcata.2010.02.027

start page

• 15

end page

• 23

volume

• 324

issue

• 1-2

URL

• http://dx.doi.org/10.1016/j.molcata.2010.02.027