Charge transport is studied in single-molecule junctions formed with a 1,7-pyrrolidine-substituted 3,4,9,10-perylenetetracarboxylic diimide (PTCDI) molecular block using an electrochemical gate. Compared to an unsubstituted-PTCDI block, spectroscopic and electrochemical measurements indicate a reduction in the highest occupied (HOMO)-lowest unoccupied (LUMO) molecular orbital energy gap associa...

A dyad (PI0-PIa) made of a linear (PI0) and an angular (PIa) perylene biscarboximide is synthesized and its spectroscopic, electrochemical and photophysical properties investigated in solvents of various polarity. PIa is characterized by a high intersystem crossing. The spectroscopy and electrochemistry data point to a modest electronic coupling. LUMO-LUMO electron transfer from the singlet exc...

2014 High resolution 13C NMR results for the organic conductor TTF[Ni(dmit)2]2 enriched by 13C isotope in Ni(dmit)2 molecules are reported. Variable temperature magic angle spinning experiments were performed between 160 and 295 K. Paramagnetic Knight shifts in the range 41-106.5 ppm at room temperature are observed for all Ni(dmit)2 carbon sites. These shifts are slightly temperature dependent...

We attempt to detect the possibility to modify the catalytic property of Pt/graphene using small organic molecule. Results of density functional theory calculations show that ssDNA segment and L-leucine modify the electron transfer at the interface, changing the electronic property and redox property of Pt/graphene catalyst system. L-leucine promotes electron transfer from Pt and increases the ...

Tuning the electronic band structures such as band-edge position and bandgap of organic semiconductors is crucial to maximize the performance of organic photovoltaic devices. We present a simple yet effective electron irradiation approach to tune the band structure of [6, 6]-phenyl-C61-butyric acid methyl ester (PCBM) that is the most widely used organic acceptor material. We have found that th...

Indole-3-carbinol (I3C) is a plant compound derived from glucosinolates, found in cruciferous vegetables. Researchers have indicated that I3C shows great promise as a cancer preventative and hormone-balancing agent. HyperChem 7.5 software was used for quantum mechanical calculations. The geometry optimization was carried out using Ab Initio method. QSAR parameters were generated with semi empir...

Density functional theory calculations on the Co(2)(NO)(4)(SR)(2) compounds (R = CH(3), CF(3) and C(4)H(9)) predict butterfly and open isomeric structures with and without a direct Co-Co bond. The open Co(2)(NO)(4)(SR)(2) structures are favored over the butterfly isomers, in terms of relative energy. Furthermore the open structures are predicted to have approximately twice as large HOMO-LUMO ga...

A series of [26]hexaphyrins(1.1.1.1.1.1) bearing two α-oligothienyl substituents at 5,20-positions have been synthesised and are shown to have a dumbbell hexaphyrin conformation, to which the α-oligothienyl groups are linked with small dihedral angles to form an acyclic helix-like conjugated network. While their distinct diatropic ring currents and four reversible reduction waves characteristic...

The current study employs both theoretical and experimental methods to characterize the electronic properties associated with peripheral substitution on asymmetric phenazine and bisphenazine systems. Substituent groups include F, Cl, Br, and NO(2) with substitutions made at different positions on the heteroaromatic rings in order to assess the effects of substituent type as well as substituent ...

Small molecule organic semiconductors have well-defined structures and can be used in place of polymers which often show batch-to-batch variation. Many different electron-rich donor and electrondeficient acceptor units have been used to design materials with reduced HOMO-LUMO gaps and improved mobilities. Here we introduce a novel acceptor unit, 1-dodecyl-6-dodecoxynaphthyridine-2one. This acce...