Pt(II) as a proton shuttle during C-H bond activation in the Shilov process.
The C-H activation in Shilov's system on cis- and trans-PtCl(2)(H(2)O)(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(2)O)(CH(3)) that spontaneously releases a proton to the bulk solution.
Departament de Química, Universitat Autònoma de Barcelona, 08193 Cerdanyola del Vallès, Spain. vido@klingon.uab.es
Pietro
P
Vidossich
Gregori
G
Ujaque
Agustí
A
Lledós