trans-Philicity and trans-Influence Ladders in Square

EffectiveCorePotential((ECP)(Basis(Sets( SvanteHedström,BatistaLab,YaleUniversity Name( ECP(onatoms( ζ((zeta)(type( Polariz ( Corresp (Pople( Notes

trans-Philicity and trans-Influence Ladders in Square

thePBE0/Def2-TZVP (ECP)computational protocol inthe gas phase S3 Table S1 σ iso (SO) 1 H NMR trans -philicity descriptors (in ppm) for the trans -[Pt(PMe 3 ) 2 (H)L] 0/+ complexes calculated at the

Ligand Effects on Optical Properties of Small Gold Clusters

metallic complexes We use def2-TZVP, triple-ζ valence ECP basis set with polarization of Ahlrichs et al 34 We also employ two recently developed DFT models, namely, the kinetic-energy density-dependent functional (meta-GGA) TPSS35 and long-range corrected functional CAM-B3LYP36 accounting for long-range exchange effects Combination of TPSS

The Transition Metal-Catalyzed [π2s + π2s + 2s + 2s

damped D3 dispersion corrections4 (henceforth referred to as PBE0-D3(BJ)) and the def2-TZVP basis set on all atoms was employed The small-core def2-ECP pseudopotential5 was used on Pd – i e 18 explicit electrons including the 4s and 4p core shells were defined

Supporting InformationRev3 MK 2 01

S7 Preparation of the Known Chloroarylacetylenes 10(a–h) Chloroarylacetylenes 10g11, 10e 7, 10c 12 and 10f 13 were obtained via direct chlorination 11 of the corresponding TMS-acetylene S4

[PDF] trans-Philicity and trans-Influence Ladders in Square

EffectiveCorePotential((ECP)(Basis(Sets(