Search results for "Tetracyanoquinodimethane"
showing 10 items of 32 documents
CCDC 2097024: Experimental Crystal Structure Determination
2021
Related Article: Anni I. Taponen, Awatef Ayadi, Manu K. Lahtinen, Itziar Oyarzabal, Sébastien Bonhommeau, Mathieu Rouzières, Corine Mathonière, Heikki M. Tuononen, Rodolphe Clérac, Aaron Mailman|2021|J.Am.Chem.Soc.|143|15912|doi:10.1021/jacs.1c07468
CCDC 2097023: Experimental Crystal Structure Determination
2021
Related Article: Anni I. Taponen, Awatef Ayadi, Manu K. Lahtinen, Itziar Oyarzabal, Sébastien Bonhommeau, Mathieu Rouzières, Corine Mathonière, Heikki M. Tuononen, Rodolphe Clérac, Aaron Mailman|2021|J.Am.Chem.Soc.|143|15912|doi:10.1021/jacs.1c07468
Orbital-Resolved Partial Charge Transfer from the Methoxy Groups of Substituted Pyrenes in Complexes with Tetracyanoquinodimethane—A NEXAFS Study
2012
It is demonstrated that the near-edge X-ray absorption fine structure (NEXAFS) provides a powerful local probe of functional groups in novel charge transfer (CT) compounds and their electronic properties. Microcrystals of tetra-/hexamethoxypyrene as donors with the strong acceptor tetracyano-p-quinodimethane (TMP/HMP-TCNQ) were grown by vapor diffusion. The oxygen and nitrogen K-edge spectra are spectroscopic fingerprints of the functional groups in the donor and acceptor moieties, respectively. The orbital selectivity of the NEXAFS pre-edge resonances allows us to precisely elucidate the participation of specific orbitals in the charge transfer process. Upon complex formation, the intensit…
Crystal growth of new charge-transfer salts based on π-conjugated donor molecules
2016
Abstract New charge transfer crystals of π-conjugated, aromatic molecules (phenanthrene and picene) as donors were obtained by physical vapor transport. The melting behavior, optimization of crystal growth and the crystal structure are reported for charge transfer salts with (fluorinated) tetracyanoquinodimethane (TCNQ-Fx, x=0, 2, 4), which was used as acceptor material. The crystal structures were determined by single-crystal X-ray diffraction. Growth conditions for different vapor pressures in closed ampules were applied and the effect of these starting conditions for crystal size and quality is reported. The process of charge transfer was investigated by geometrical analysis of the cryst…
Formation of an intermolecular charge-transfer compound in UHV codeposited tetramethoxypyrene and tetracyanoquinodimethane
2010
Ultrahigh vacuum (UHV)-deposited films of the mixed phase of tetramethoxypyrene and tetracyanoquinodimethane $({\text{TMP}}_{1}{\text{-TCNQ}}_{1})$ on gold have been studied using ultraviolet photoelectron spectroscopy (UPS), x-ray diffraction (XRD), infrared (IR) spectroscopy, and scanning tunneling spectroscopy (STS). The formation of an intermolecular charge-transfer (CT) compound is evident from the appearance of new reflexes in XRD (${d}_{1}=0.894\text{ }\text{nm}$ and ${d}_{2}=0.677\text{ }\text{nm}$). A softening of the CN stretching vibration (redshift by $7\text{ }{\text{cm}}^{\ensuremath{-}1}$) of TCNQ is visible in the IR spectra, being indicative of a CT on the order of $0.3e$ f…
Ab Initio Modeling of Donor–Acceptor Interactions and Charge-Transfer Excitations in Molecular Complexes: The Case of Terthiophene–Tetracyanoquinodim…
2015
This work presents a thorough quantum chemical study of the terthiophene-tetracyanoquinodimethane complex as a model for π-π donor-acceptor systems. Dispersion-corrected hybrid (B3LYP-D) and double hybrid (B2PLYP-D), hybrid meta (M06-2X and M06-HF), and recently proposed long-range corrected (LC-wPBE, CAM-B3LYP, and wB97X-D) functionals have been chosen to deal with π-π intermolecular interactions and charge-transfer excitations in a balanced way. These properties are exhaustively compared to those computed with high-level ab initio SCS-MP2 and CASPT2 methods. The wB97X-D functional exhibits the best performance. It provides reliable intermolecular distances and interaction energies and pre…
Charge transfer in the novel donor-acceptor complexes tetra- and hexamethoxypyrene with tetracyanoquinodimethane studied by HAXPES
2012
Abstract The effect of charge transfer (CT) in complexes of the donors tetra - and hexamethoxyprene ( TMP and HMP ) with the classical acceptor tetracyanoquinodimethane ( TCNQ ) was studied using hard X-ray photoemission (HAXPES). Microcrystals of the complex were grown via vapour diffusion from donor–acceptor mixtures. The bulk sensitivity of HAXPES at a photon energy of 6 keV completely eliminates the problem of surface contamination for such delicate organic materials grown from solution. The donor molecules were produced using a novel synthesis route functionalizing polycyclic aromatic hydrocarbons at their periphery. For comparison, spectra were also taken from thin-film samples of the…
CCDC 2182311: Experimental Crystal Structure Determination
2022
Related Article: Anni I. Taponen, Awatef Ayadi, Noora Svahn, Manu K. Lahtinen, Mathieu Rouzières, Rodolphe Clérac, Heikki M. Tuononen, Aaron Mailman|2022|Cryst.Growth Des.|22|7110|doi:10.1021/acs.cgd.2c00795
CCDC 2182780: Experimental Crystal Structure Determination
2022
Related Article: Anni I. Taponen, Awatef Ayadi, Noora Svahn, Manu K. Lahtinen, Mathieu Rouzières, Rodolphe Clérac, Heikki M. Tuononen, Aaron Mailman|2022|Cryst.Growth Des.|22|7110|doi:10.1021/acs.cgd.2c00795
CCDC 2207551: Experimental Crystal Structure Determination
2022
Related Article: Anni I. Taponen, Awatef Ayadi, Noora Svahn, Manu K. Lahtinen, Mathieu Rouzières, Rodolphe Clérac, Heikki M. Tuononen, Aaron Mailman|2022|Cryst.Growth Des.|22|7110|doi:10.1021/acs.cgd.2c00795