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Conjugated Molecules (conjugated + molecule)

Distribution by Scientific Domains
Chemistry66%

Selected Abstracts

Theoretical Characterization of Charge Transport in One-Dimensional Collinear Arrays of Organic Conjugated Molecules

CHEMPHYSCHEM, Issue 5 2010
Lucas Viani
Abstract A great deal of interest has recently focused on host,guest systems consisting of one-dimensional collinear arrays of conjugated molecules encapsulated in the channels of organic or inorganic matrices. Such architectures allow for controlled charge and energy migration processes between the interacting guest molecules and are thus attractive in the field of organic electronics. In this context, we characterize here at a quantum-chemical level the molecular parameters governing charge transport in the hopping regime in 1D arrays built with different types of molecules. We investigate the influence of several parameters (such as the symmetry of the molecule, the presence of terminal substituents, and the molecular size) and define on that basis the molecular features required to maximize the charge carrier mobility within the channels. In particular, we demonstrate that a strong localization of the molecular orbitals in push,pull compounds is generally detrimental to the charge transport properties. [source]

Probing the Local Conformation within ,-Conjugated One-dimensional Supramolecular Stacks using Frequency Modulation Atomic Force Microscopy

ADVANCED MATERIALS, Issue 41 2009
Benjamin Grévin
Frequency-modulation atomic force microscopy is used to investigate the local conformation within 1D stacks obtained by the self-assembly of ,-conjugated molecules from solution. The structural parameters extracted from the experimental data can be interpreted in terms of local molecular conformation, by comparison with models obtained by molecular mechanics and dynamics simulations. [source]

Supramolecular Organization of ssDNA-Templated ,-Conjugated Oligomers via Hydrogen Bonding

ADVANCED MATERIALS, Issue 10-11 2009
Mathieu Surin
The templated self-assembly of water-soluble ,-conjugated molecules bearing a diaminotriazine moiety H-bonding to a single-strand oligothymine template leads to defined structures. We study these assemblies with molecular modeling, circular dichroism spectroscopy, and scanning probe microscopy, to get a better understanding of the factors governing the supramolecular organization and structural order. [source]

The Breakdown of the Minimum Polarizability Principle in Vibrational Motions as an Indicator of the Most Aromatic Center

CHEMISTRY - A EUROPEAN JOURNAL, Issue 20 2005
Miquel Torrent-Sucarrat Dr.
Abstract The vibrational motions that disobey the minimum polarizability principle (MPP) in ,-conjugated molecules are distortions of the equilibrium geometry that produce a reduction in the polarizability due to the localization of , electrons. For aromatic species, this electronic localization is responsible for the subsequent reduction in the aromaticity of the system. In the present work, we diagonalize the Hessian matrix of the polarizability with respect to the vibrational nontotally symmetric normal coordinates, to calculate the nontotally symmetric distortions that produce the maximum breakdown of the MPP in a series of twenty polycyclic aromatic hydrocarbons. It is shown that the nuclear displacements that break the MPP have larger components in those rings that possess the highest local aromaticity. Thus, these vibrational motions can be used as an indicator of local aromaticity. [source]

Theoretical Characterization of Charge Transport in One-Dimensional Collinear Arrays of Organic Conjugated Molecules

CHEMPHYSCHEM, Issue 5 2010
Lucas Viani
Abstract A great deal of interest has recently focused on host,guest systems consisting of one-dimensional collinear arrays of conjugated molecules encapsulated in the channels of organic or inorganic matrices. Such architectures allow for controlled charge and energy migration processes between the interacting guest molecules and are thus attractive in the field of organic electronics. In this context, we characterize here at a quantum-chemical level the molecular parameters governing charge transport in the hopping regime in 1D arrays built with different types of molecules. We investigate the influence of several parameters (such as the symmetry of the molecule, the presence of terminal substituents, and the molecular size) and define on that basis the molecular features required to maximize the charge carrier mobility within the channels. In particular, we demonstrate that a strong localization of the molecular orbitals in push,pull compounds is generally detrimental to the charge transport properties. [source]

,,, Energy Separation in Homodesmotic Reactions

CHEMPHYSCHEM, Issue 12 2005
Georg Hohlneicher Dr.
Abstract A well-established quantity for specifying the aromaticity or antiaromaticity of cyclic conjugated molecules is the so-called aromatic stabilization energy (ASE), which can be derived,either experimentally or theoretically,from appropriate homodesmotic reactions. To gain further insight into the origin of aromaticity, several schemes have been devised to partition ASE into nuclear and electronic as well as , and , contributions, some of which have resulted in contradictory statements about the driving force of aromatic stabilization. Currently, these contradictions have not been resolved and have resulted in a confusing distinction between two different types of aromaticity: extrinsic and intrinsic aromaticity. By investigating different homodesmotic reactions we show that, in contrast to ASE itself, the individual contributions that enter the ASE can strongly depend on the type of reaction. Caution is therefore advised if conclusions or physical interpretations are derived from the individual components. The contradictions result from the fact that some reactions suffer from an imbalance in the number of interaction terms at the two sides of the reaction equation. The concept of isointeractional reactions is introduced and results in the elimination of the imbalance. For these reactions, the contradictions disappear and the distinction between intrinsic and extrinsic aromaticity becomes unnecessary. As far as the ,,, partitioning is concerned, several schemes proposed in the literature are compared. Contradictory results are obtained depending on the partitioning scheme and reaction used. In this context, it is demonstrated that for the partitioning of the electron,electron interaction, the scheme introduced by Jug and Köster is the one that is most theoretically grounded. [source]