The C-H activation in Shilov's system on cis- and trans-PtCl 2(H 2O)(CH 4) was investigated by ab initio molecular dynamics in water. Simulations revealed an easy C-H bond cleavage forming a transient 5-coordinated species Pt(H)Cl 2(H 2O)(CH 3) that spontaneously releases a proton to the bulk solution. © 2012 The Royal Society of Chemistry.
|Publication status||Published - 14 Feb 2012|
Vidossich, P., Ujaque, G., & Lledós, A. (2012). Pt II as a proton shuttle during C-H bond activation in the Shilov process. Chemical Communications, 48(14), 1979-1981. https://doi.org/10.1039/c2cc16693c