Search results for "Coronene"

Modeling the Interaction of Carbon Monoxide with Flexible Graphene: From Coupled Cluster Calculations to Molecular-Dynamics Simulations

2018

The interaction of CO with graphene was studied at different theoretical levels. Quantum-mechanical calculations on finite graphene models with the use of coronene for coupled cluster calculations and circumcoronene for B97D calculations showed that there was no preferential site for adsorption and that the most important factor was the orientation of CO relative to graphene. The parallel orientation was preferred, with binding energies around 9 kJ mol-1 at the CCSD(T) and B97D levels, which was in good agreement with experimental findings. From a large number of CO-circumcoronene and CO-CO interactions, computed at different distances and randomly generated orientations, parameters were fi…

A Zone-Casting Technique for Device Fabrication of Field-Effect Transistors Based on Discotic Hexa-peri-hexabenzocoronene

2005

A self-assembled M8L6 cubic cage that selectively encapsulates large aromatic guests.

2011

Porphyrins cubed: A series of self-assembled M8L6 cubic cages that enclose a volume in excess of 1300 A3 were synthesized (see scheme). The porphyrinic walls of the cubes provide favorable sites for pnp interactions, leading to selectivity between large and chemically similar aromatic guests: three molecules of coronene are incorporated and the higher fullerenes C70nC84 are selectively bound in the presence of

CCDC 1848515: Experimental Crystal Structure Determination

2018

Related Article: Yunbin Hu, Di Wang, Martin Baumgarten, Dieter Schollmeyer, Klaus Müllen, Akimitsu Narita|2018|Chem.Commun.|54|13575|doi:10.1039/C8CC07405D

CCDC 1885013: Experimental Crystal Structure Determination

2019

Related Article: Marta Martínez-Abadía, Craig T. Stoppiello, Karol Strutynski, Belén Lerma-Berlanga, Carlos Martí-Gastaldo, Akinori Saeki, Manuel Melle-Franco, Andrei N. Khlobystov, Aurelio Mateo-Alonso|2019|J.Am.Chem.Soc.|141|14403|doi:10.1021/jacs.9b07383

CCDC 1562676: Experimental Crystal Structure Determination

2017

Related Article: György Szalóki, Vincent Croué, Vincent Carré, Frédéric Aubriet, Olivier Alévêque, Eric Levillain, Magali Allain, Juan Aragó, Enrique Ortí, Sébastien Goeb, Marc Sallé|2017|Angew.Chem.,Int.Ed.|56|16272|doi:10.1002/anie.201709483

Synthesis and helical supramolecular organization of discotic liquid crystalline dibenzo[hi,st]ovalene

2019

Dibenzo[hi,st]ovalene (DBOV) has emerged as a new polycyclic aromatic hydrocarbon (PAH) with intriguing optical properties with strong red emission. Nevertheless, DBOV derivatives thus far synthesized either had mesityl groups that hinder the pi-pi stacking of the aromatic cores or showed low solubility, and the self-assembly of DBOVs has not been investigated. In this work, two 3,4,5-tris(dodecyloxy)phenyl (TDOP) groups are introduced at the meso-positions of DBOV in order to enhance its solubility without compromising the intermolecular interactions. The obtained DBOV-TDOP forms at elevated temperatures a discotic liquid crystalline phase. Due to pi-pi-stacking interactions as well as loc…

Photomodulation of Two-Dimensional Self-Assembly of Azobenzene-Hexa-peri-hexabenzocoronene-Azobenzene Triads

2019

International audience; Achieving exquisite control over self-assembly of functional polycyclic aromatic hydrocarbons (PAH) and nanographene (NG) is essential for their exploitation as active elements in (nano)technological applications. In the framework of our effort to leverage their functional complexity, we designed and synthesized two hexa-peri-hexabenzocoronene (HBC) triads, pAHA and oAHA, decorated with two light-responsive azobenzene moieties at the pseudo-para and ortho positions, respectively. Their photoisomerization in solution is demonstrated by UV–vis absorption. 1H NMR measurements of oAHA suggested 23% of Z-form can be obtained at a photostationary state with UV irradiation …

Separation of polycyclic aromatic hydrocarbons under isocratic conditions by a column switching technique

1994

A simple and efficient method of separating a 20-component PAH-mixture (RSM 1647 standard mixture +benzene, toluene, perylene and coronene) by RP-HPLC is described. Separation was by using two Superspher-100 RP-18 cartridges thermostatted at different temperatures under isocratic conditions with water-acetonitrile eluent. The analysis time with complete resolution of all components can be reduced to 15 min.

DFT study of the interaction free energy of p–p complexes of fullerenes with buckybowls and viologen dimers

2011

We present a theoretical investigation, by means of DFT protocols, of the complexation thermodynamics of (i) complexes of C70 and C60 fullerenes with bowl-shaped hexabenzocoronene derivatives and (ii) complexes of C60 with viologen dimers. The recent functionals of the M06 family, accounting for p-p interactions to a good level of approximation, have been used to calculate the interaction free energies. For the former complexes, the good agreement between the calculated results and the experimental data confirms the reliability of the protocol used. On these grounds, we then checked the stability of a series of complexes of C60 with some viologen dimers, 1BPnBP1 (n = 6-9), where two N-methy…