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(+)- trans -Chlorido ­ {2-[( R p )-2-(methyl ­ sulfan ­ yl)ferro ­ cen ­ yl]-2,5,6,7-tetra ­ hydro ­ pyrrolo ­ [1,2- c ]imidazol-3-yl ­ idene}bis(tri ­ phenyl ­ phosphane- κ P )palladium(II) hexa ­ fluorido ­ phosphate di ­ chloro ­ form disolvate

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ABSTRACT

The title solvated complex, [FePd(C5H5)(C12H13N2S)Cl(C18H15P)2]PF6·2CHCl3, bearing a chiral ferrocenyl pyrrolo­imidazolyl­idene N-heterocyclic carbene (NHC) ligand, was synthesized by oxidative addition of a chloro­imidazolium salt to Pd(PPh3)4. The PdII ion is coordinated in a slightly distorted square-planar coordination geometry, with the Cl atom trans to the coordinating C atom of the pyrrolo­imidazolyl­idene ligand. The complex features a pendant thio­ether group that is not involved in coordination to Pd. In the crystal, weak C—H⋯F and C—H⋯π inter­actions connect the components of the structure, forming chains propagating along [1-10]. The fused pyrrolidine ring is in an envelope conformation, and the flap atom was refined as disordered over two sets of sites, with occupancies of 0.77 (4) and 0.23 (4).

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The mol­ecular structure of the cation of the title compound, shown with 30% probabilty displacement ellipsoids. H atoms have been omitted for clarity. The minor disorder component is not shown.
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fig2: The mol­ecular structure of the cation of the title compound, shown with 30% probabilty displacement ellipsoids. H atoms have been omitted for clarity. The minor disorder component is not shown.

Mentions: The mol­ecular structure of the title compound, 8, is shown in Fig. 2 ▸. The PdII ion is coordinated in a slightly distorted square-planar coordination geometry, with the Cl atom trans to the pyrrolo­imidazolyl­idene ligand. The ligand is monodentate, with an Rp absolute configuration of the ferrocene moiety (Schlögl, 1967 ▸). The Schlögl convention has been used to assign planar chirality (Rp or Sp) for consistency with our prior ferrocene work. As in iridium complex 1, the thio­ether group is not involved in coordination to the metal atom in the title complex. The tri­phenyl­phosphane ligands are in slightly different chemical environments, an observation that is consistent with the non-equivalency of their P atoms by 31P NMR spectroscopy. The cyclo­penta­dienyl (Cp) rings of the ferrocenyl group are tilted slightly, by 2.75 (14)°, with respect to each other. The dihedral angle between the fused imidazole ring and the Cp ring to which it is attached is 46.1 (2)°. The fused pyrrolidine ring is in an envelope conformation, with atom C3 forming the flap. Atom C3 is disordered over two sites, with refined occupancies of 0.77 (4) and 0.23 (4). Within the cation, there are siginficant intra­molecular π–π stacking inter­actions, with centroid–centroid distances less than 4 Å namely, Cg1⋯Cg6 = 3.712 (3) Å, Cg2⋯Cg5 = 3.861 (8) Å, Cg2⋯Cg6 = 3.675 Å and Cg3⋯Cg4 = 3.641 Å, where Cg1, Cg2, Cg3, Cg4, Cg5 and Cg6 are the centroids of the N1/C1/N2/C4/C6, N2/C5/C4A/C3A/C2A, C7–C11, C18–C23, C30–C35 and C36–C41 rings, respectively.


(+)- trans -Chlorido ­ {2-[( R p )-2-(methyl ­ sulfan ­ yl)ferro ­ cen ­ yl]-2,5,6,7-tetra ­ hydro ­ pyrrolo ­ [1,2- c ]imidazol-3-yl ­ idene}bis(tri ­ phenyl ­ phosphane- κ P )palladium(II) hexa ­ fluorido ­ phosphate di ­ chloro ­ form disolvate
The mol­ecular structure of the cation of the title compound, shown with 30% probabilty displacement ellipsoids. H atoms have been omitted for clarity. The minor disorder component is not shown.
© Copyright Policy - open-access
Related In: Results  -  Collection

License
Show All Figures
getmorefigures.php?uid=PMC5120718&req=5

fig2: The mol­ecular structure of the cation of the title compound, shown with 30% probabilty displacement ellipsoids. H atoms have been omitted for clarity. The minor disorder component is not shown.
Mentions: The mol­ecular structure of the title compound, 8, is shown in Fig. 2 ▸. The PdII ion is coordinated in a slightly distorted square-planar coordination geometry, with the Cl atom trans to the pyrrolo­imidazolyl­idene ligand. The ligand is monodentate, with an Rp absolute configuration of the ferrocene moiety (Schlögl, 1967 ▸). The Schlögl convention has been used to assign planar chirality (Rp or Sp) for consistency with our prior ferrocene work. As in iridium complex 1, the thio­ether group is not involved in coordination to the metal atom in the title complex. The tri­phenyl­phosphane ligands are in slightly different chemical environments, an observation that is consistent with the non-equivalency of their P atoms by 31P NMR spectroscopy. The cyclo­penta­dienyl (Cp) rings of the ferrocenyl group are tilted slightly, by 2.75 (14)°, with respect to each other. The dihedral angle between the fused imidazole ring and the Cp ring to which it is attached is 46.1 (2)°. The fused pyrrolidine ring is in an envelope conformation, with atom C3 forming the flap. Atom C3 is disordered over two sites, with refined occupancies of 0.77 (4) and 0.23 (4). Within the cation, there are siginficant intra­molecular π–π stacking inter­actions, with centroid–centroid distances less than 4 Å namely, Cg1⋯Cg6 = 3.712 (3) Å, Cg2⋯Cg5 = 3.861 (8) Å, Cg2⋯Cg6 = 3.675 Å and Cg3⋯Cg4 = 3.641 Å, where Cg1, Cg2, Cg3, Cg4, Cg5 and Cg6 are the centroids of the N1/C1/N2/C4/C6, N2/C5/C4A/C3A/C2A, C7–C11, C18–C23, C30–C35 and C36–C41 rings, respectively.

View Article: PubMed Central - HTML - PubMed

ABSTRACT

The title solvated complex, [FePd(C5H5)(C12H13N2S)Cl(C18H15P)2]PF6·2CHCl3, bearing a chiral ferrocenyl pyrrolo­imidazolyl­idene N-heterocyclic carbene (NHC) ligand, was synthesized by oxidative addition of a chloro­imidazolium salt to Pd(PPh3)4. The PdII ion is coordinated in a slightly distorted square-planar coordination geometry, with the Cl atom trans to the coordinating C atom of the pyrrolo­imidazolyl­idene ligand. The complex features a pendant thio­ether group that is not involved in coordination to Pd. In the crystal, weak C—H⋯F and C—H⋯π inter­actions connect the components of the structure, forming chains propagating along [1-10]. The fused pyrrolidine ring is in an envelope conformation, and the flap atom was refined as disordered over two sets of sites, with occupancies of 0.77 (4) and 0.23 (4).

No MeSH data available.


Related in: MedlinePlus