TY - JOUR
T1 - Palladium monophosphine Pd(PPh3): Is it really accessible in solution?
AU - Vidossich, Pietro
AU - Ujaque, Gregori
AU - Lledós, Agustí
PY - 2014/1/21
Y1 - 2014/1/21
N2 - Catalyst speciation is a ubiquitous theme in homogeneous catalysis. Employing realistic models based on an explicit solvent representation and ab initio molecular dynamics simulations we addressed the issue of solvent coordination in the Pd-PPh3 system. We show the accessibility of species such as (Sol)Pd(PPh3), (Sol)Pd(PPh3)2, (Sol)2Pd(PPh3) (where Sol is a solvent molecule). Importantly, we demonstrate that the bare monophosphine Pd(PPh3) species, often depicted in catalytic cycles, is actually not accessible in solution. © 2014 The Royal Society of Chemistry.
AB - Catalyst speciation is a ubiquitous theme in homogeneous catalysis. Employing realistic models based on an explicit solvent representation and ab initio molecular dynamics simulations we addressed the issue of solvent coordination in the Pd-PPh3 system. We show the accessibility of species such as (Sol)Pd(PPh3), (Sol)Pd(PPh3)2, (Sol)2Pd(PPh3) (where Sol is a solvent molecule). Importantly, we demonstrate that the bare monophosphine Pd(PPh3) species, often depicted in catalytic cycles, is actually not accessible in solution. © 2014 The Royal Society of Chemistry.
UR - https://www.scopus.com/pages/publications/84890330759
U2 - 10.1039/c3cc47404f
DO - 10.1039/c3cc47404f
M3 - Article
SN - 1359-7345
VL - 50
SP - 661
EP - 663
JO - Chemical Communications
JF - Chemical Communications
IS - 6
ER -