(η5-C4H4S)Cr(CO)3 and (η5-C4H4Se)Cr(CO)3: A DFT Investigation of the Ground-State Singlet and Triplet Surfaces. New Insights into the Mechanism of C−S or C−Se Insertion Reactions
| Autor: | Conor Long, Mary T. Pryce, Peter Brennan, Mohammed A. H. Alamiry, Anthony C. Coleman |
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| Rok vydání: | 2008 |
| Předmět: |
Chemistry
Stereochemistry High Energy Physics::Phenomenology Organic Chemistry chemistry.chemical_element Photochemistry Inorganic Chemistry Chromium chemistry.chemical_compound Mechanism (philosophy) Physics::Atomic and Molecular Clusters Thiophene Condensed Matter::Strongly Correlated Electrons Singlet state Physical and Theoretical Chemistry Ground state |
| Zdroj: | Organometallics. 28:94-99 |
| ISSN: | 1520-6041 0276-7333 |
| DOI: | 10.1021/om8007794 |
| Popis: | The singlet and triplet surfaces for the interaction of thiophene or selenophene with a chromium tricarbonyl unit were calculated using the B3LYP/LanL2DZ+p model chemistry. The singlet surfaces con... |
| Databáze: | OpenAIRE |
| Externí odkaz: |
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