Crystal Structure of the Triclinic Form of the 1:1 Complex between Hexamethylbenzene and Hexafluorobenzene at -40 degrees C.

Dahl, Tor; Niinistö, Lauri; Møller, Jørgen; Schroll, Gustav; Leander, Kurt; Swahn, Carl‐Gunnar

doi:10.3891/acta.chem.scand.27-0995

Cited by 41 publications

(15 citation statements)

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“…The best estimate leads to a molecular pairing with a separation of 3.52 A, with dimers separated by 3.71 A. Such a pairing is more likely to be stable in the lower phases, and would be consistent with the work of Dahl (1971Dahl ( , 1972Dahl ( , 1973 where forces stronger than van der Waals have been shown to exist in some HFB complexes.…”

Section: Discussionsupporting

confidence: 68%

“…Spectroscopic measurements by Beaumont & David (1967) and dipole measurements by Bauer, Knobler, Horsma & Perez (1970) of complexes containing HFB do not show any evidence of charge transfer between the different species of molecules as was first assumed by Patrick & Prosser (1960). This led to the X-ray diffraction studies of Dahl (1971Dahl ( , 1972Dahl ( , 1973, performed to gain information concerning the intermolecular forces present in the two complexes HFB-mesitylene and HFB-fiexamethylbenzene. Dahl concludes that the possibility of forces stronger than the van der Waals type should not be ignored in these systems.…”

Section: Introductionmentioning

confidence: 93%

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An X-ray single-crystal study of the molecular system C₆F₆.C₆D₆

Overell¹,

Pawley²

1982

Acta Crystallogr Sect B

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An X-ray diffraction study of the molecular complex system hexaflurobenzene-deuterobenzene at 279K is reported. The structure has been determined for the first time as rhombohedral, space group R3m or R3m, and of unit-cell dimensions a = 7.310 (19)/k and a = 109.67 (43) °, giving a unit-cell volume of 299 (5) A ~. R = 0.098 for 150 independent reflections. There is one molecule of each species within the unit cell and they are alternately arranged in infinite stacks along the unique [ 111 ] crystallographic direction, the molecular planes being perpendicular to this direction. Both constrained and unconstrained refinements have been done and the results of both are presented. The constraints consisted of rigidly fixing the bond lengths and geometry of the molecules such that the resulting molecular hexad symmetry axis was coincident with the unique axis of the structure. The unconstrained model relaxes the fixed bond lengths but the hexad symmetry is retained. The possibility of pairing of the molecules along the unique direction is considered for this phase, and crystallographic evidence is given for at least two other solid-state phases of this system.

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Section: Discussionsupporting

confidence: 68%

Section: Introductionmentioning

confidence: 93%

An X-ray single-crystal study of the molecular system C₆F₆.C₆D₆

Overell¹,

Pawley²

1982

Acta Crystallogr Sect B

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“…The Rh–C 6 F 5 centroid bond distance in the Rh(cod)Cl•CKphos complex is 3.728 Å, which is 0.3 Å closer to rhodium than the 4.039 Å or 4.025 Å Rh–C 6 H 5 centroid distance seen with T4 and T2 . A search of the Cambridge Crystallographic Data Center (CCDC) found X-ray structures of C 6 H 6 –C 6 F 6 26 and Me n C 6 H n –C 6 F 6 27 complexes with intercentroidal distances between 3.5 and 3.7 Å. These distances suggest that the Taddol C 6 F 5 is in close enough proximity to be interacting with rhodium in the ground state.…”

Section: Perfluoroaryl-metal Interactionsmentioning

confidence: 99%

Perfluorinated Taddol phosphoramidite as an L,Z-ligand on Rh(i) and Co(−i): evidence for bidentate coordination via metal–C6F5 interaction

2013

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Perfluorinated Taddol-based phosphoramidite, CKphos, is a highly selective ligand for formation of the vinylogous amide cycloadduct in the Rh(I) catalyzed [2+2+2] cycloaddition of alkenyl isocyanates and alkynes. CKphos overrides substrate bias of product selectivity in the cycloaddition, providing indolizinones in excellent product and enantioselectivities. Excellent selectivities are attributed to a shortened Rh-P bond and coordination of one C6F5 to rhodium via a Z-type interaction, making the phosphoramidite a bidentate L,Z-ligand on rhodium. Evidence for the shortened Rh-P and C6F5 coordination is provided by X-ray, NMR and DFT computation analyses. Additionally, an anionic cobalt complex with CKphos was synthesized and two Co-C6F5 interactions are seen. Rh(C2H4)Cl•CKphos catalyst in the [2+2+2] cycloaddition of alkenyl isocyanates and alkynes represents a rare example of metal-C6F5 Z-type interaction affecting selectivity in transition metal catalysis.

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“…In both cases there is an optimum side-chain length for the 1 n [a] Benzene and hexafluorobenzene are shown as an example of a binary mixture that forms an induced phase. [7] [b] Stable mixture with 1 observed experimentally.…”

mentioning

confidence: 99%