Structure cristalline et moléculaire du tétraphényl-l,2,3,4 cyclopentadiène

Evrard, G.; Piret, Pierre; Germain, Gabriel; Meerssche, M. Van

doi:10.1107/s0567740871002735

Cited by 20 publications

(14 citation statements)

References 0 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The bond distances (in Å) within and about the C 5 ring are much as expected and are summarised in Scheme 1. The bond lengths and angles are similar to those found in the structures of tetraphenylcyclopentadiene 16 and pentaphenylcyclopentadiene. 17 The structure is disordered with a complete mirror image of the major disorder component translated by approximately b/2 parallel to y.…”

Section: Crystal Structuressupporting

confidence: 76%

Synthesis, structure, and redox properties of the molybdenum(VI) complexes [Mo(δ5-C5Ph4R)O2X] (R = 2,5-dimethoxyphenyl; X = Br or alkoxide)

Harrison¹,

Saadeh²,

Colbran³

et al. 1997

J. Chem. Soc., Dalton Trans.

View full text Add to dashboard Cite

Section: Crystal Structuressupporting

confidence: 76%

Synthesis, structure, and redox properties of the molybdenum(VI) complexes [Mo(δ5-C5Ph4R)O2X] (R = 2,5-dimethoxyphenyl; X = Br or alkoxide)

Harrison¹,

Saadeh²,

Colbran³

et al. 1997

J. Chem. Soc., Dalton Trans.

View full text Add to dashboard Cite

“…The experimental crystal structure of TPC , retrieved from the Cambridge Crystallographic Database (the CCDC code is 1275269), was refined with periodic boundary conditions DFT calculations as implemented in the Quantum Espresso code . The PBE‐D2 functional was used with a plane‐wave cutoff of 30 Ry and a Monkhorst‐Pack k‐point grid of (1×2×1) in accordance with the shape of the unit cell.…”

Section: Computational Detailsmentioning

confidence: 99%

Understanding Aggregation Induced Emission in a Propeller‐Shaped Blue Emitter

Stojanović

Crespo‐Otero

2019

ChemPhotoChem

View full text Add to dashboard Cite

Organic fluorophores with an enhanced emission in the condensed phase have great potential for the design of optoelectronic materials. Several propeller-shaped molecules show aggregation-induced emission (AIE), in particular, silole derivatives have attracted wide attention because of their significant quantum yields in the solid state. In this contribution, we investigate the mechanism of AIE of a propeller-shaped blue emitter: 1,2,3,4-tetraphenyl-1,3-cyclopentadiene (TPC). We explore the excited state mechanism in the light of models most commonly used to explain it: restriction of intramolecular motions (RIM) and restricted access to the conical intersection (RACI). Our interpretation is supported by excited state dynamics simulations and the analysis of Huang-Rhys factors and reorganisation energies. We quantify the effects of intermolecular interactions and exciton couplings. The mechanism for TPC is compared with previous investigations of analogue silole compounds. Our systematic investigation highlights the role of conical intersections on the nonradiative decay mechanisms and complementary descriptions provided by the RIM and RACI models.[a] Dr.

show abstract

“…12 The two bonds to the tetrahedral carbon are longer than the other ring C-C bonds (1.504(4) and 1.508(4) Å), as is observed in pentaphenylcyclopentadiene 12 and tetraphenylcyclopentadiene. 13 The Cp ring is planar to within 0.0125 Å, with the ipso-carbons of the alkenyl substituted phenyl rings located out of the Cp plane by 0.0206-0.0720 Å (Fig. 2b).…”

Section: Molecular Structure Of (Cpar #mentioning

confidence: 99%

Synthesis, structure and solution dynamics of lithium salts of superbulky cyclopentadienyl ligands

et al. 2003

View full text Add to dashboard Cite

The superbulky cyclopentadienes (CpAr 5 )H (Ar # = 3,5-Me 2 C 6 H 3 (1a); Ar* = 3,5-t Bu 2 C 6 H 3 (1b)) were prepared by the palladium-catalyzed reaction of metallocenes with aryl bromides. NMR spectroscopy was consistent with C s symmetric solution structures with free rotation of the substituted aryl rings. The molecular structure of 1a is similar to that previously determined for pentaphenylcyclopentadiene, with a planar Cp ring bisected by an approximate mirror plane. Addition of BuLi to 1a,b yielded the lithium salts (CpAr # 5 )Li(THF) 2 (2a) and (CpAr* 5 )Li (2b) in good yield. 7 Li NMR spectroscopy of 2a,b indicated more than one species in solution. Crystallization of 2a from toluene revealed an infinite one-dimensional chain structure with alternating [(CpAr # 5 ) 2 Li] Ϫ and [(THF)Li(CpAr # 5 )Li(CpAr # 5 )-Li(THF)] ϩ units; due to the sterics of the Cp rings, the lithium atom appears to be only loosely held in place with a larger than usual Li-Cp distance. 7 Li NMR spectroscopy suggested an equilibrium between the monomeric species (CpAr # 5 )Li(THF) x and the metallate [(CpAr # 5 ) 2 Li][Li(THF) x ] in C 6 D 6 which was supported by variable temperature and NOESY 7 Li NMR experiments. Crystallization of 2a from THF/TMEDA yielded the solvent separated ion pair [(CpAr # 5 ) 2 Li][Li(TMEDA) 2 ] (3a). In this case, 7 Li NMR spectroscopy pointed towards the presence of a single species in solution.

show abstract

Structure cristalline et moléculaire du tétraphényl-l,2,3,4 cyclopentadiène

Cited by 20 publications

References 0 publications

Synthesis, structure, and redox properties of the molybdenum(VI) complexes [Mo(δ5-C5Ph4R)O2X] (R = 2,5-dimethoxyphenyl; X = Br or alkoxide)

Synthesis, structure, and redox properties of the molybdenum(VI) complexes [Mo(δ5-C5Ph4R)O2X] (R = 2,5-dimethoxyphenyl; X = Br or alkoxide)

Understanding Aggregation Induced Emission in a Propeller‐Shaped Blue Emitter

Synthesis, structure and solution dynamics of lithium salts of superbulky cyclopentadienyl ligands

Contact Info

Product

Resources

About