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• W2096817557 startingPage "2594" @default.
• W2096817557 abstract "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 {Cp 2 Ti III Cl} 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. magnified image A high‐level theoretical study on the relative stabilities of oxaphosphirane isomers and their Cr(CO) 5 complexes is reported. Furthermore, thermodynamics and kinetics of possible ring‐opening reactions of these complexes in the presence of a {Cp 2 Ti III Cl} 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. The ring‐opening reaction is predicted to not lead to the most favorable product (a coordinated phosphinidene oxide species). Rather, the ring‐opening product is separated by a substantial barrier of about 24 kcal mol −1 from the thermodynamically most favorable species." @default.
• W2096817557 created "2016-06-24" @default.
• W2096817557 creator A5046820685 @default.
• W2096817557 creator A5082971547 @default.
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• W2096817557 date "2009-02-23" @default.
• W2096817557 modified "2023-10-04" @default.
• W2096817557 title "The Quest for Ring Opening of Oxaphosphirane Complexes: A Coupled-Cluster and Density Functional Study of CH₃PO Isomers and Their Cr(CO)₅Complexes" @default.
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• W2096817557 doi "https://doi.org/10.1002/chem.200801494" @default.
• W2096817557 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/19191232" @default.
• W2096817557 hasPublicationYear "2009" @default.
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