A DFT study of the photochemical dimerization of methyl 3-(2-furyl)acrylate is reported. The photochemical reaction gave a mixture of two dimers with high regioselectivity and good stereoselectivity. Calculations showed that benzophenone was able to act as a photosensitizer of the reaction. This compound populated the first excited triplet state of the substrate. The frontier orbitals interacti...

The electronic structure of charybdotoxin (ChTX), a scorpion venom peptide that is known to act as a potassium channel blocker, is investigated with the aid of quantum mechanical calculations. The dipole moment vector (=145 D) of ChTX can be stirred by the full length KcsA potassium channel’s macrodipole (=403 D) thereby assuming the proper orientation before binding the ion channel on the ce...

Incorporating the characteristics of the single-layer graphene nanoribbon and the polyaniline molecule, we theoretically design a two-dimensional molecular device and investigate its transport properties by applying nonequilibrium Green's functions in combination with density-functional theory. The calculated results reveal that the arrangements of frontier molecular orbitals and the energy gap...

The structural properties of the uranium-encapsulated nano-cage U@Au14 are predicted using density functional theory. The presence of the uranium atom makes the Au14 structure more stable than the empty Au14-cage, with a triplet ground electronic state for U@Au14. Analysis of the electronic structure shows that the two frontier single-occupied molecular orbital electrons of U@Au14 mainly origin...

To develop advanced materials for electronic devices, it is of utmost importance to design organic building blocks with tunable functionality and to study their properties at the molecular level. For organic electronic and photovoltaic applications, the ability to vary the nature of charge carriers and so create either electron donors or acceptors is critical. Here we demonstrate that charge ca...

The restricted-active-space self-consistent-field methodology is successfully applied to the study of free base- and regular metalloporphyrins, the latter containing magnesium and zinc central ions. It is shown that inclusion of all excitations involving the Gouterman frontier orbitals in the RAS2 subspace results in a numerically stable approach, producing highly accurate results at a fraction...

The coupling process of phenyl radicals-the important intermediates in the prototypal Ullmann reaction-on Cu(111) is addressed using density functional theory. Consistent with experiments, we prove that the fragments interact attractively already at relatively large distances. An intermediate state involving a "popping-out" surface atom is reached through a non-trivial surface diffusion path. T...

High-resolution CKa spectra have been obtained for samples containing carbon cage particles, synthesized using the arc-discharge graphite evaporation technique. The X-ray fluorescence spectrum of particles from the inner part of the cathode deposit was found to differ from that of the soot collected on the chamber walls. The dependence of the spectral profile on the geometry was investigated us...

An antioxidant mechanism of tetrahydrocannabinol (THC) and cannabidiol (CBD) were compared with a simplified model of α-tocopherol, butylhydroxytoluene and hydroxytoluene in order to understand the antioxidant nature of THC and CBD molecules using DFT. The following electronic properties were evaluated: frontier orbitals nature, ionization potential, O-H bond dissociation energy (BDEOH), stabil...

The synthesis of some thio-oxocrown ether ligands, B1 (1,4-dithio-12-crown-4), B2 (1,7-dithio-12-crown-4), B3 (1,7-dithio-15-Crown-5), B4 (1,7-dithio-18-crown-6), B5 (1,10-dithio-18-crown-6), B6 (1,10-dithio-21-crown-7), under mild conditions, were reported. The ligands were characterized by FT-IR, H NMR and GC-MS spectroscopy. The formation of 1:1 ligand complexes with a variety of metal salts...