Beatriz Oelckers

Bond energy M–C/H–C correlations: dual theoretical and experimental approach to the sensitivity of M–C bond strength to substituentsElectronic supplementary information (ESI) available: methods of calculation; Fig. S1: Comparison of calculated and experimental C–H bond dissociation energies for organic molecules; Table S1, comparison of calculated and experimental CO-stretching frequencies; Table S2, total energies, BDE for Re–C and H–C; Table S3, NPA charges q(C) and q(aryl) for the organic fragments C6H6–nFn and the rhenium complexes; preparation and spectroscopic data for Re(η5-C5Me5)(CO)2(2,6-C6H3F2)H. See http://www.rsc.org/suppdata/cc/b2/b210036n/

Eric Clot, María Besora, Feliu Maseras et al. · Chemical Communications · 2003 · 102 citations · Full text

Natural Sciences, Chemistry, Computational Chemistry +10

cis–trans Isomerisation of CpRe(CO)₂(H)(Ar_F) (Ar_F= C₆F_nH_5−n; n = 0–5) is the rate determining step in C–H activation of fluoroarenes: a DFT study

Eric Clot, Beatriz Oelckers, A. Hugo Klahn et al. · Dalton Transactions · 2003 · 57 citations

Natural Sciences, Chemistry, Chemical Kinetics +16

On the way to delocalized organometallic polymers: triple- and quadruple-decker pentalene complexes of iron and cobalt

Beatriz Oelckers, I. Chávez, Juan M. Manríquez et al. · Organometallics · 1993 · 50 citations

Natural Sciences, Chemistry, Materials Science +10

Structure and dynamics of the η2-hexafluorobenzene complexes [Re(η5-C5H4R)(CO) 2(η2-C6F6)] (R = H or Me) and [Rh(η5-C5Me5)(PMe3)( η2-C6F6)]

Catherine L. Higgitt, A. Hugo Klahn, M. H. Moore et al. · Journal of the Chemical Society Dalton Transactions · 1997 · 47 citations

Natural Sciences, Physics, Organometallic Chemistry +6

The reaction of the unsaturated rhenium fragment {Re(η5-C5Me5)(CO)2} with 1,4-difluorobenzene. Thermal intramolecular conversion of a rhenium (difluorophenyl)(hydride) to Re(η2-C6H4F2) and a [1,4]-metallotropic shift

Jorge J. Carbó, Odile Eisenstein, Catherine L. Higgitt et al. · Journal of the Chemical Society Dalton Transactions · 2001 · 44 citations

Natural Sciences, Chemistry, Organic Chemistry +7