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Volumn 7, Issue 22, 2001, Pages 4913-4927

(Phosphanyloxazoline)palladium complexes, part I: (η3-1,3-dialkylallyl)(phosphanyloxazoline)palladium complexes: X-ray crystallographic studies, NMR investigations, and quantum-chemical calculations

Author keywords

Ab initio calculations; Allyl ligands; NMR spectroscopy; Palladium; Structure elucidation

Indexed keywords

AROMATIC COMPOUNDS; CHEMICAL ANALYSIS; CRYSTAL STRUCTURE; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; X RAY CRYSTALLOGRAPHY;

EID: 0035914628     PISSN: 09476539     EISSN: None     Source Type: Journal    
DOI: 10.1002/1521-3765(20011119)7:22<4913::AID-CHEM4913>3.0.CO;2-7     Document Type: Article
Times cited : (100)

References (87)
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    • The precise ee values for the reactions via complexes 5, 6, 7, 8, and 9 are 56, 59, 71, 74, and 79%, respectively.
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    • note
    • 3-allyl)Pd complexes were numbered according to the following rules: 1) Atoms of the allyl system receive an index "a". The allylic system is numbered starting at the terminal allyl carbon atom cis to the phosphorus atom. Further substituents are numbered starting at the substituent in the position trans to phosphorus from the inner to the outer site. 2) The substituent on the oxazoline ring is numbered starting at the directly bound carbon atom. Atoms of the side chain receive an index "s". 3) Atoms of the P-phenyl groups have an index "Re" or "Si" according to the topicity.
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    • note
    • a were released to give an overall better refinement. Crystallographic data (excluding structure factors) for the structures reported in this paper have been deposited with the Cambridge Crystallographic Data Centre as supplementary publications no. CCDC-155380 (5), CCDC-155381 (6), CCDC-155382 (7), CCDC-155383 (8), CCDC-155384 (9), and CCDC-155385 (10). Copies of the data can be obtained free of charge on application to CCDC, 12 Union Road, Cambridge CB21EZ, UK (fax: (+44)1223-336-033; e-mail: deposit@ccdc.cam.ac.uk).
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    • -3. Crystallographic data (excluding structure factors) for the structure have been deposited with the Cambridge Crystallographic Data Centre as supplementary publication no. CCDC-155379 (3). Copies of the data can be obtained free of charge on application to CCDC, 12 Union Road, Cambridge CB21EZ, UK (fax: (+44)1223-336-033; e-mail: deposit@ccdc.cam. ac.uk).
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    • For a brief survey, see ref. [1c]
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    • The LanL2DZ-ECP basis sets were augmented with diffuse s, p (P,Pd), and d (Pd) functions (addition of outermost function multiplied by 0.25), a polarization d function for P (exp. 0.34), and an f function for Pd (exp. 1.472): a) P. J. Hay, W. R. Wadt, J. Chem. Phys. 1985, 82, 270;
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    • note
    • Shorter bond lengths to palladium can be expected with polarization functions on the coordinating atoms; cf. ref. [31 a].
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    • unpublished work
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* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.