The Quest for Ring Opening of Oxaphosphirane Complexes: A Coupled‐Cluster and Density Functional Study of CH3PO Isomers and Their Cr(CO)5 Complexes期刊界 All Journals 搜尽天下杂志传播学术成果专业期刊搜索期刊信息化学术搜索

The Quest for Ring Opening of Oxaphosphirane Complexes: A Coupled‐Cluster and Density Functional Study of CH3PO Isomers and Their Cr(CO)5 Complexes

Authors:	Oliver Krahe Frank Neese Prof. Dr. Rainer Streubel Prof. Dr.

Affiliation:	1. Institut für Physikalische und Theoretische Chemie der Rheinischen Friedrich‐Wilhelms‐Universit?t Bonn, Wegelerstrasse 12, 53115 Bonn (Germany);2. Institut für Anorganische Chemie der Rheinischen Friedrich‐Wilhelms‐Universit?t Bonn, Gerhard‐Domagk‐Strasse 1, 53121 Bonn (Germany), Fax: (+49)?228‐739616

Abstract:	Opening gambit : A high‐level theoretical study on the relative stabilities of oxaphosphirane isomers and their Cr(CO)₅ complexes is reported (see picture). Furthermore, thermodynamics and kinetics of possible ring‐opening reactions of these complexes in the presence of a {Cp₂Ti^IIICl} fragment are theoretically investigated. The C? O bond cleavage is predicted to be the most efficient pathway, thus leading to reactive intermediates that are attractive for synthetic applications.

Keywords:	coupled‐cluster theory density functional calculations oxaphosphiranes ring‐opening reactions transition states