ausblenden:
Schlagwörter:
coupled-cluster theory; density functional calculations; oxaphosphiranes; ring-opening reactions; transition states
Zusammenfassung:
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 {Cp2TiIIICl} 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.
