G.T. Hinckley and P.A. Frey, Anal. Biochem. 349 (2005) 103. One of the most common applications of cyclic voltammetry is to examine the effects of different substituents (e.g., alkyl groups, phosphines, etc.) on the redox potentials of organic molecules and transition-metal-based coordination compounds. The authors of this article used the BASi CV-50W to investigate the electronic effects of a ...

The electronic and atomic structure of the family of hydrogenated Al clusters Al(n)H(n+2) with n=4-11 has been studied using the density functional theory with the generalized gradient approximation (GGA) for exchange and correlation. All these clusters have substantial gaps between the highest occupied and the lowest unoccupied molecular orbitals (HOMO-LUMO) and, consequently, they are chemica...

Two new photosensitizers featured with a cyanoacrylic acid electron acceptor (A) and a hybrid electron donor (D) of cyclopentadithiophene and dithiafulvenyl, either directly linked or separated by a phenyl ring, were synthesized and characterized. Both of them undergo two reversible oxidations and strongly absorb in the visible spectral region due to a photo-induced intramolecular charge-transf...

Phosphole-substituted phosphaalkenes (PPAs) of the general formula Mes*P=C(CH(3))-(C(4)H(2)P(Ph))-R 5 a-c (Mes*=2,4,6-tBu(3)Ph; R=2-pyridyl (a), 2-thienyl (b), phenyl (c)) have been prepared from octa-1,7-diyne-substituted phosphaalkenes by utilizing the Fagan-Nugent route. The presence of two differently hybridized phosphorus centers (σ(2) ,λ(3) and σ(3) ,λ(3)) in 5 offers the possibility to s...

The energetic driving force required to drive charge separation across donor/acceptor heterojunctions is a key consideration for organic optoelectronic devices. Herein we report a series of transient absorption and photocurrent experiments as a function of excitation wavelength and temperature for two low-band-gap polymer/fullerene blends to study the mechanism of charge separation at the donor...

We report herein a new nanoparticlization process for the bulk-to-nano transformation of Ag2S by incorporating both top-down and bottom-up approaches. Bulk Ag2S was dissolved in solution with the assistance of a macrocyclic ligand, hexamethylazacalix[6]pyridine (Py[6]), to produce polynuclear silver sulfide cluster aggregates. All Ag-S cluster aggregates obtained in three crystalline complexes ...

Quantized double layer (QDL) charging of a Au130(SR)50 nanomolecule is reported for the first time. In the past, QDL charging was known only for Au144(SR)60 and Au225(SR)75 nanomolecules, which intrigued much research in this field. Here, using differential pulse voltammetry, we demonstrate that Au130 shows QDL charging. Furthermore, 13 different oxidation-reduction waves corresponding to singl...

In the present work, the structural and electronic properties, and conductivity of (5,5) and (6,6) Single Walled Carbon Nanotubes in the ground state have done by using the Hartree-Fock and density functional theory DFT-B3LYP/6-31G* level. Delocalization of charge density between the bonding or lone pair and antibonding orbitals calculated by NBO (natural bond orbital) analysis. These methods a...

A 2.5 monolayer (ML) thick graphene film grown by chemical vapor deposition of thermally dissociated C(2)H(4) on MgO(111), displays a significant band gap. The apparent six-fold low energy electron diffraction (LEED) pattern actually consists of two three-fold patterns with different 'A' and 'B' site diffraction intensities. Similar effects are observed for the LEED patterns of a 1 ML carbon fi...

diels–alder [2+4] cycloaddition products of the reaction between c20 and c4h4x2 or c2o2x2 (x = h, f, cl, ch3, nh2, no2, and oh) were studied atb3lyp level of theory with 6-31g, 6-31g(d, p) and 6-311g(d, p) basis sets. the homo–lumo gaps of kohn–sham orbitals for most of the adducts show evident increase compared with the gap value of c20, suggestive of more stability in the adducts. the thermod...