The interfacial electronic structures of a bilayer of fullerene (C60) and zinc phthalocyanine (ZnPc) grown on vanadium pentoxide (V₂O₅) thin films deposited using radio frequency sputtering under various conditions were studied using X-ray and ultraviolet photoelectron spectroscopy. The energy difference between the highest occupied molecular orbital (HOMO) level of the ZnPc layer and the lowes...

The density functional theory (DFT) calculations at the level of B3LYP/6-31G was carried out on the structure 4(5)-Imidazole-carbaldehyde-N(5)-phenylthiosemicarbazone (ImTPh) in gas phase using Gaussian 03. Dipole moment (Debye), energy of structure formation (HF; kcal/mol) and point group, NMR parameters such as isotropic shielding (σiso) and anisotropic shielding (σaniso), σ11, σ22 and σ33 ob...

Conventionally, the singly occupied molecular orbital (SOMO) of a radical species is considered to be the highest occupied molecular orbital (HOMO), but this is not the case always. In this study, we considered a number of radicals from smallest diatomic anion radicals such as superoxide anion radical to one-electron oxidized DNA related base radicals that show the SOMO is energetically lower t...

As cancer is the top killer diseases in the world, the scientists and researchers have been searching the new drugs and remedy methods. Most of the anticancer drugs are organic compounds which were approved by the FDA while metallodrugs are very rare. In the present time, some palladium and rhodium complexes are going to use as anticancer molecules. The palladium (II) complex has higher antican...

The influence of short-range Coulomb correlations on the Mott transition in the single-band Hubbard model at half filling is studied within cellular dynamical mean-field theory for square and triangular lattices. Finitetemperature exact diagonalization is used to investigate correlations within two-, three-, and four-site clusters. Transforming the nonlocal self-energy from a site basis to a mo...

This paper proposes the Face Multimedia Object (FMO), and iFACE as a framework for implementing the face object within multimedia systems. FMO encapsulates all the functionality and data required for face animation. iFACE implements FMO and provides necessary interfaces for a variety of applications in order to access FMO services.

The molecule-like structure of C isotopes (A = 12, 14, 16) is investigated using a microscopic α+α+α+n+n+·· model. The valence neutrons are classified based on the molecular-orbit (MO) model, and both π-orbit and σ-orbit are introduced around three α-clusters. The combination of the valence neutrons in the πand the σ-orbit is promising to stabilize the linear-chain state against the breathing a...

Several recent studies have shown that OOHhas no greater reactivity than oHin the gas phase. This is in striking contrast to the solution phase observation that OOHhas an enhanced nucleophilicity over oH(the "alpha-effect") . The gas-phase results were thought to put into jeopardy the FMO orbital-splitting explanation of the alpha-effect, since, it was reasoned, such an effect should be indepen...

A recently introduced empirical nucleophilicity index for a series of nand p-nucleophiles was evaluated. The index is based on the frontier molecular orbital information of the nucleophile and its electrophilic partner. The model is validated against kinetic data of alkenes, phosphanes, phosphites and amines interacting with the corresponding electrophilic partner. The predictive character of t...