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Volumn 49, Issue 18, 2010, Pages 8200-8207

Electronic structural comparison of the reactions of dioxygen and alkenes with nitrogen-chelated palladium(0)

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EID: 84962436372     PISSN: 00201669     EISSN: None     Source Type: Journal    
DOI: 10.1021/ic100806w     Document Type: Article
Times cited : (23)

References (115)
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    • The Stuttgart RSC 1997 ECP basis set for Pd was obtained from the Extensible Computational Chemistry Environment Basis Set Database, Version 02/25/04, as developed and distributed by the Molecular Science Computing Facility, Environmental and Molecular Sciences Laboratory which is part of the Pacific Northwest Laboratory, P.O. Box 999, Richland, Washington 99352, U.S.A., and funded by the U.S. Department of Energy. The Pacific Northwest Laboratory is a multi-program laboratory operated by Battelle Memorial Institute for the U.S. Department of Energy under contract DE-AC06-76RLO 1830. Contact Karen Schuchardt for further information.
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    • The DFT-derived first excited-state energy of singlet dioxygen from the spin-contaminated singlet wave function is 10.3 kcal/mol, and is in considerable error based on the experimental energy (22.4 kcal/mol). The spin-projection correction improves the DFT-derived triplet-singlet energy difference to 20.6 kcal/mol.
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    • See the Supporting Information for calculations supporting our use of ethylenediamine (en) to model the bathocuproine ligand in this study.
    • See the Supporting Information for calculations supporting our use of ethylenediamine (en) to model the bathocuproine ligand in this study.
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    • 2) with alkene can be described as an oxidatively induced reductive elimination reaction. Such reactions have a rich history in late-transition- metal organometallic chemistry, see for example: Kochi, J. K. Organometallic Mechanisms and Catalysis; Academic Press: New York, 1978.
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* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.