A computational study of the mechanism of palladium insertion into alkynyl and aryl carbon–fluorine bondsElectronic supplementary information (ESI) available: full coordinates for all geometries and normal mode animations. See http://www.rsc.org/suppdata/p2/b1/b108727b/

Intramolecular Nucleophilic Substitution in a C6F5 Moiety Assisted by Antimony

“…The considerable shift of the F atom from the plane of the phenyl ring in the ts ge- . [28] The use of the COSMO solvation model does not drastically change these results. The computational investigation of a single-step mechanism for the ) at the MP2/6-31ϩG(d) ϩ ZPE(HF/6-31ϩG(d) level.…”

ortho‐Directed Metathetical Fluoride/Amide Exchange in (Pentafluorophenyl)amides

“…The computed barriers (Table 3) for the observed reactions 20a Ǟ 21a, 21a Ǟ 11a, and 22a Ǟ 12a in the gas phase are low (17. 2 into the C-F bond of different fluoroarenes (FC 6 H 3 XY; X, Y = H, CN, NO 2 ). [23] The computed barriers for the system without N Py ǞM bonds [series (b)] are different from those previously discussed for species which contain N Py ǞM contacts [series (a)]. While the values for reactions 20b Ǟ 21b, 21b Ǟ 11b, 22b Ǟ 12b, 17b Ǟ 25b, and 18b Ǟ 26b are close to those found previously (see Table 3), the barriers for reactions of indium species 15b Ǟ 23b and 16b Ǟ 24b are dramatically lower than those for reactions 15a Ǟ 23a and 16a Ǟ 24a.…”

Oxidative addition of aryl chlorides to palladium N-heterocyclic carbene complexes and their role in catalytic arylamination

“…The majority of these involve bis-phosphine palladium catalysts [23][24][25][26][27]. Cundari [28] has recently reported a density functional study based on BuchwaldÕs work [29][30][31] with very bulky phosphines that compares mono-and bis-phosphine palladium moieties as catalysts [28].…”