Reaction of methane with Rh (PH3) 2Cl: A dynamical density functional study
P Margl, T Ziegler, PE Bloechl - Journal of the American Chemical …, 1995 - ACS Publications
P Margl, T Ziegler, PE Bloechl
Journal of the American Chemical Society, 1995•ACS PublicationsSome of the key steps in the alkane carbonylation processes developed by Sakakuraand
Tanaka have been modeled by density functional theory. The catalytic carbonylation cycle
involves photochemical activation of the precursor compound Rh (PR. 3) 2Cl (CO)(1),
resultingin the 14-electron species Rh (PR. 3) 2Cl (2), which activates the C—H bond of
hydrocarbons. The model precursor compound Rh (PH3) 2Cl (CO) has a ground state
structure with the phosphine ligands in a trans position, whereas 2 for R=
Tanaka have been modeled by density functional theory. The catalytic carbonylation cycle
involves photochemical activation of the precursor compound Rh (PR. 3) 2Cl (CO)(1),
resultingin the 14-electron species Rh (PR. 3) 2Cl (2), which activates the C—H bond of
hydrocarbons. The model precursor compound Rh (PH3) 2Cl (CO) has a ground state
structure with the phosphine ligands in a trans position, whereas 2 for R=
Abstract
Some of the key steps in the alkane carbonylation processes developed by Sakakuraand Tanaka have been modeled by density functional theory. The catalytic carbonylation cycle involves photochemical activation of the precursor compound Rh (PR. 3) 2Cl (CO)(1), resultingin the 14-electron species Rh (PR. 3) 2Cl (2), which activates the C—H bond of hydrocarbons. The model precursor compound Rh (PH3) 2Cl (CO) has a ground state structure with the phosphine ligands in a trans position, whereas 2 for R=
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