Density functional theory (DFT) calculations with dispersion corrections elucidated the key factors for determining the arrangement of π-conjugated oligomers inside a carbon nanotube. The current study considered methyl-terminated terfurans as guests inside a host tube; the results were compared with those obtained in previous studies for methyl-terminated terthiophenes inside a nanotube. DFT c...

A new method for the synthesis of an insulated π-conjugated monomer was developed via the sequential self-inclusion followed by the elongation of the π-conjugated unit. The monomer was utilized in the synthesis of stimuli-responsive insulated molecular wires.

We have investigated the energy transfer dynamics in a supramolecular linear polymer chain comprising oligofluorene (OF) energy donor units linked by quadruple hydrogen-bonding groups, and oligophenylene (OPV) chain ends that act as energy acceptors. Using femtosecond spectroscopy, we followed the dynamics of energy transfer from the main chain of OF units to the OPV chain ends and simulated th...

Solution processable pand n-type organic semiconductors are candidates for low-cost, large-area, and roll-to-roll printing of inexpensive mass-production electronics. In these organic semiconductors, it is the π-conjugated backbone that plays the major role in chargecarrier transport across the channel. In order to achieve better device performance, it is required to have better packing/crystal...

In the last decade, π-conjugated polymeric materials have emerged as promising semiconductors for low-cost organic optoelectronic applications, such as organic thin-fi lm transistors (OTFTs) [ 1 ] and photovoltaics (OPVs) [ 2 ] to cite two device categories. Planar π-conjugated building blocks represent a key target for highperformance polymeric semiconductors, since π-system planarization faci...

The development of hetero-π-conjugated molecules is significance for constructing diverse assembling superstructures based on heteroatom-related bonded or nonbonded interactions. Herein, we developed one-pot P-heteroannulation via palladium-catalyzed dual P—C bonds formation and subsequent sulfidation to construct two isomeric diphosphaperylenediimides (cis-5 trans-5). unique out-of-plane aniso...

stability of the π-π stacking interactions in the ben||substituted-coronene and hfben||substituted-coronene complexes was studied using the computational quantum chemistry methods (where ben and hfben are benzene and hexaflourobenzene, || denotes π-π stacking interaction, substituted-coronene is coronene molecule which substituted with four x groups, and x= nh2, ch3, oh, h, f, cf3, cn and no). ...

C-C bond coupling reactions illustrate the wealth of organic transformations, which are usually mediated by organotransition metal complexes. Here, we show that a borafluorene with a B-Cl moiety can mediate sequential alkyne insertion (1,2-carboboration) and deborylation/Csp(2)-Csp(2) coupling reactions, leading to aromatic molecules. The first step, which affords a borepin derivative, proceeds...

The analysis of π-electronic structure of polymer networks continues to attract the interest of theoretical1 and synthetic2-7 researchers. One of the major objectives of these studies is to gain insight on the design of potential organic conductors and ferromagnets. Extended pπ-conjugated systems represent the simplest models for molecular wires. The reduction of the HOMO-LUMO bandgap in conjug...