The softness of conjugated polymers leads to strong coupling between polymer’s electrons and lattice vibrations. Therefore, it is necessary to perform quantum molecular dynamics computer simulations in order to study their electronic and optical properties at molecular level. We have used self-consistent molecular dynamics calculations with inter-atomic forces evaluated from quantum mechanical ...

Electronic structures and optical excitations in Möbius conjugated polymers are studied theoretically. Periodic and Möbius boundary conditions are applied to the tight binding model of poly(para-phenylene), taking exciton effects into account. We discuss that oligomers with a few structural units are more effective than polymers for observations of effects of discrete wave numbers that are shif...

Phenyleneimine oligomers 4,4'-(((1E,1'E)-(((1E,1'E)-(1,4-phenylenebis-(azanylylidene))bis(methanylylidene))bis(2,5-bis(octyloxy)-4,1-phenylene))bis(methanylyl-idene))-bis(azanylylidene))dianiline (OIC1MS) and 7,7'-(((1E,1'E)-(((1E,1'E)-((9H-fluorene-2,7-diyl)bis(azanylylidene))bis(methanylylidene))bis(2,5-bis(octyloxy)-4,1phenylene))bis- (methanylylidene))bis(azanylylidene))bis(9H-fluoren-2-ami...

The synthesis and structural characterization of a phenylene-bridged Frustrated Lewis Pair (FLP) having a 2,2,6,6‑tetramethylpiperidine (TMP) as the Lewis base and a 9-borabicyclo[3.3.1]nonane (BBN) as the Lewis acid is reported. This FLP exhibits unique robustness towards the products of carbon dioxide hydrogenation. The compound shows reversible splitting of water, formic acid and methanol wh...

We investigate here a possible mechanism for the room temperature negative differential resistance (NDR) in the Au/AN-OPE/RS/Hg self-assembled monolayer (SAM) system, where AN-OPE = 20-amino,50-nitro-oligo(phenylene ethynylene) and RS is a C14 alkyl thiolate. Kiehl and co-workers showed that this molecular system leads toNDRwith hysteresis and sweep-rate-dependent position and amplitude in the ...

The paper presents the synthesis and liquid crystalline properties of some new symmetric bentcore liquid crystals containing a 1,3-dihydroxybenzene central core disubstituted with mesogenic units consisting of three aromatic rings connected through esteric, azomethinic and azo groups. The wings are ended with terminal acyloxy or alkyloxy chains containing 6 to 10 carbon atoms. Compounds were ob...

A transition-metal-free direct oxidative trifluoromethylation of unsymmetrical biaryls has been achieved by the simple combination of trifluoromethanesulfinate and phenyliodine bis(trifluoroacetate). The trifluoromethylation is selectively observed in the electron-rich arenes.

Electronic conduction through single molecules is affected by the molecular electronic structure as well as by other information that is extremely difficult to assess, such as bonding geometry and chemical environment. The lack of an independent diagnostic technique has long hampered single-molecule conductance studies. We report simultaneous measurement of the conductance and the Raman spectra...

High surface area porous poly(phenylene butadiynylene) networks were obtained (BET surface area up to 842 m(2) g(-1)) by the palladium-catalyzed homocoupling of 1,3,5-triethynylbenzene and 1,4-diethynylbenzene.