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

Krahe, Oliver; Neese, Frank; Streubel, Rainer

doi:10.1002/chem.200801494

アイテム詳細

登録内容を編集ファイル形式で保存

一時保存へ追加

タグ情報を表示リリース履歴を表示詳細要約

公開

学術論文

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

MPS-Authors

There are no MPG-Authors in the publication available

External Resource

There are no locators available

Fulltext (restricted access)

There are currently no full texts shared for your IP range.

フルテキスト (公開)

公開されているフルテキストはありません

付随資料 (公開)

There is no public supplementary material available

引用

Krahe, O., Neese, F., & Streubel, R. (2009). The Quest for Ring Opening of Oxaphosphirane Complexes: A Coupled‐Cluster and Density Functional Study of CH₃PO Isomers and Their Cr(CO)₅ Complexes. Chemistry – A European Journal, 15(11), 2594-2601. doi:10.1002/chem.200801494.

引用: https://hdl.handle.net/21.11116/0000-0008-3340-6

要旨

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.