Some molecules in nature have a positive or negative charge. One such molecule is acetylcholine. Acetylcholine positively charged that responsible for Alzheimer's disease. This study evaluated acetylcholine through six simple based on the ionization potential and HOMO-LUMO gap obtained from density functional theory calculation. The calculation results showed could explain stability of other mo...

Fe-N-C/peroxymonosulfate (PMS) systems have demonstrated selective oxidation of pollutants, but the underlying mechanism and reasons for variability remain unclear. In this work, we synthesized a highly active Fe-N-C catalyst derived from MOFs using pyrolysis protection strategy. We assessed its catalytic activity by employing PMS as an activator pollutant degradation. The presence Fe-Nx sites ...

We explore theoretically the principles that govern photon emission from single-molecule conductors carrying electric currents between metallic contacts. The molecule and contacts are represented by a generic tight-binding model. The electric current is calculated using Landauer theory and the pho-ton emission rate is obtained using Fermi's golden rule. The bias-dependence of the electronic str...

We present a high-resolution photoelectron spectroscopy investigation of condensed films of benzene, naphthalene, anthracene, tetracene, and pentacene. High spectroscopic resolution and a systematic variation of the molecular size allow a detailed analysis of the fine structures. The line shapes of the C 1s main lines are analyzed with respect to the different contributions of inhomogeneous bro...

A class of new conjugated copolymers containing a donor (thiophene)-acceptor (2-pyran-4-ylidene-malononitrile) was synthesized via Stille coupling polymerization. The resulting copolymers were characterized by 1H NMR, elemental analysis, GPC, TGA, and DSC. UV-vis spectra indicated that the increase in the content of the thiophene units increased the interaction between the polymer main chains t...

In this study the hardness SWCT was calculated with B3LYP,HF method and 3-21G,6-31G,6-311G basis set .Then it was investigated with the best method(B3LYP) and basis set(6-31G) to study the adsorption effects CO2 on the hardness of SWCNT with gap HOMO-LUMO in two shape: Horizontal, Vertical and Top-Center-Bridge and We also provide the effects of CO2 adsorption on the elect...

We report on the light-induced switching of conductance of a new generation of diarylethene switches embedded in an insulating matrix of dodecanethiol on Au(111), by using scanning tunneling microscopy (STM). The diarylethene switches we synthesize and study are modified diarylethenes where the thiophene unit at one side of the molecular backbone introduces an intrinsic asymmetry into the switc...

Two leapfrog isomers of a B(112) boron fullerene are constructed from small C(28) fullerenes (T(d) and D(2) symmetries) by the leapfrog transformation combined with omnicapping of the new hexagons. Their electronic structure is analyzed using the density functional theory at the B3LYP/SVP and BHLYP/SVP levels. Both isomers are characterized as minima on the potential energy hypersurface with a ...

Dye sensitizers can significantly affect power conversion efficiency of dye-sensitized solar cells (DSSCs). Porphyrin-based dyes are promising sensitizers due to their performances in DSSCs. Here, based upon a N-fused carbazole-zinc porphyrin-free-base porphyrin triad containing an ethynyl-linkage (coded as DTBC), the novel porphyrin dyes named DTBC-MP and DTBC-TP were designed by varying the p...