The accurate electron density distribution in Pd(Neoc)Cl2(CO) (Neoc 5 2,9-dimethyl-1,10-phenanthroline) was measured and calculated to investigate the chemical bonding features, the electrostatic forces and the polarizable bonds in this complex, which is a prototype of the proposed intermediate in the catalytic carbonylation of amines and nitroarenes. The quantum theory of atoms in molecules enables to investigate the nature of the elusive fifth coordination in the complex, which is approximately intermediate between a bypiramid penta-coordination and a square planar tetra-coordination. The analysis of the electro- static potential and of the distributed atomic polarizabilities enables to address the sites that are more prompt to react, in particular in the context of the catalytic cycle.
Experimental and theoretical electron density of intermediates in Palladium-Phenanthroline Catalyzed Carbonylation of Amines and Reductive Carbonylation of Nitroarenes / P. Macchi, F. Ragaini, N. Casati, A. Krawczuk, A. Sironi. - In: JOURNAL OF COMPUTATIONAL CHEMISTRY. - ISSN 0192-8651. - 39:10(2017 Nov 21), pp. 581-586.
|Titolo:||Experimental and theoretical electron density of intermediates in Palladium-Phenanthroline Catalyzed Carbonylation of Amines and Reductive Carbonylation of Nitroarenes|
|Parole Chiave:||electron density; quantum crystallography; organometallic catalysis; metal complexes; chemical bonding|
|Settore Scientifico Disciplinare:||Settore CHIM/03 - Chimica Generale e Inorganica|
|Data di pubblicazione:||21-nov-2017|
|Digital Object Identifier (DOI):||http://dx.doi.org/10.1002/jcc.25115|
|Appare nelle tipologie:||01 - Articolo su periodico|