Kinetic and theoretical investigation of iron(III)-catalyzed silane chlorination

A1 Originalartikel i en vetenskaplig tidskrift (referentgranskad)


Interna författare/redaktörer


Publikationens författare: Risto Savela, Henrik Grénman, Heidi Sundelin, Per-Ola Norrby, Dmitry Yu. Murzin, Reko Leino
Publiceringsår: 2016
Tidskrift: ChemCatChem
Volym: 8
Nummer: 3
Artikelns första sida, sidnummer: 584
Artikelns sista sida, sidnummer: 592
eISSN: 1867-3899


Abstrakt

A highly versatile, robust, and efficient methodology for chlorination of silanes, methoxysilanes and silanols using low loadings of FeCl3 or Fe(acac)3 as the catalyst in the presence of 1–1.5 equivalents of acetyl chloride as the chlorine source was recently developed. The aim of the present paper is to evaluate and derive the reaction mechanisms involved in this reaction by calculating substrates, intermediates, products, and selected transition states, as well as by employing mathematical modeling of the reaction kinetics. The results obtained required reconsideration of the originally proposed overall reaction mechanism. Based on the kinetic and molecular modeling, a new revised reaction mechanism was developed giving a very good correspondence between the experimental data and calculations.

Senast uppdaterad 2019-21-11 vid 04:43