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Volumn 15, Issue 23, 2009, Pages 5674-5685

Metathesis-like splitting reactions of metallated [36]octaphyrins (1.1.1.1.1.1.1.1): Experimental and computational investigations

Author keywords

Metalation; Porphyri noids; Reaction mechanisms; Splitting reaction

Indexed keywords

ACTIVATION PARAMETER; B3LYP/LANL2DZ; BOND FORMATION; COMPLEX 1; COMPUTATIONAL INVESTIGATION; CYCLOADDITION REACTION; DFT CALCULATION; ELECTRONIC INTERACTIONS; HYBRID COMPLEXES; INHERENT INSTABILITY; MACROCYCLE; METALATION; OCTAPHYRIN; OCTAPHYRINS; PORPHYRI-NOIDS; RATE DETERMINING STEP; REACTION MECHANISMS; SPLITTING REACTION; SPLITTING REACTIONS; TRIFLUOROETHANOL;

EID: 66249144135     PISSN: 09476539     EISSN: 15213765     Source Type: Journal    
DOI: 10.1002/chem.200900454     Document Type: Article
Times cited : (34)

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    • In the crystal of 5-PdPd two n-heptane molecules were severely disordered. Thus, electron density due to the disordered n-heptane was removed by the use of the utility SQUEEZE in PLATON software package, giving the following better crystal data: C88H 16F40N8Pd2·C 7H8; Mw, 2250.02; triclinic; P̄ (No. 2, a, 13.03(3, b, 17.31(4, c, 21.91(5) Å α, 67.23(10, β, 84.84(9, γ, 88.24(8)°; V=4540 (18) Å3; Z, 2;ρcalcd, 1.646 gcm3; R1, 0.0975 (I>2.0σ(I, wR 2, 0.2633 (all data, GOF, 0.848 (I>2.0σI, CCDC-716727 contains the supplementary crystallographic data for this paper. These data can be obtained free of charge from The Cambridge Crystallographic Data Centre via
    • 2 = 0.2633 (all data); GOF = 0.848 (I>2.0σ(I)). CCDC-716727 contains the supplementary crystallographic data for this paper. These data can be obtained free of charge from The Cambridge Crystallographic Data Centre via www.ccdc.cam.ac.uk/data-request/ cif. PLATON/SQUEEZE is an effective tool for taking the contribution of disordered solvent into account in crystal structure refinement; see: a) A. L. Spek, PLATON, A Multipurpose Crystallographic Tool, Utrecht University, Utrecht, 2005;


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