A Theoretical Study of OH and OCH3 Free Radical Adsorption on a Nanosized Tube of BC2N

By using density functional theory calculations, we have investigated the adsorption of OH and OCH₃ free radicals on a BC₂N nanotube based on the energetic, electronic and geometric properties. The adsorption of radicals on the top of a B atom is more favorable than that on the other sites and reaction energies have been calculated to be in the range of ?0.57 to ?1.48 eV for OH and ?0.27 to ?1.19 eV for OCH₃. It was found that the adsorption of radicals may facilitate the electron emission from the BC₂N nanotube surface by decreasing the work function due to the charge transfer which occurs between the tube and radicals. Also, HOMO/LUMO gap of the tube is significantly decreased, which may result in the increase of the electrical conductivity of the tube.     

A Facile One-Pot Synthesis of Highly-Functionalized Stable Heterocyclic Phosphorus Ylides in Aqueous Media

Phthalimide or succinimide undergo a reaction with dialkyl acetylenedicarboxylates and triphenylphosphine to produce highly-functionalized stable heterocyclic phosphorus ylides in good yields in water-tetrahydrofuran (6:1). This methodology is of interest because of the use of water as solvent, thus minimizing the cost, operational hazards, and environmental pollution.     

Synthesis of Bicyclic Compounds Derived from 1,2,4-Benzotriazines

The synthesis of bicyclic compounds derived from benzo[1,2,4]triazines is described.     

Split-shell molecular orbital calculations on the diatomic alkali metal molecules

Absolute g-tensor calculations for planar hydrocarbon and for non-planar phenyl substituted hydrocarbon radicals are reported. The relevant interactions determining g are discussed. Calculations are performed on the basis of a second-order perturbation expansion. The electronic wavefunctions are obtained from a simplified version of Hoffmann's extended Hückel model (SEH), where all valence electrons are taken into account explicitly. For planar systems the observed linear dependence of g on the energy of the half filled π orbital is well reproduced. A qualitative analysis of this dependence, making restrictive assumptions about the σ electrons, was given earlier by Stone. The calculations for non-planar model systems reproduce the g-factor anomalies which are observed for highly twisted phenyl substituted hydrocarbon radicals. The results show the necessity of direct π-σ mixing and are consistent with recent investigations of the proton hyperfine couplings in such systems.     

Prediction of Solubility Parameters Based on the Explicit Expression of Statistical Thermodynamics

A robust and efficient procedure is presented for calculating the solubility parameter. An analytical equation for internal pressure is proposed. Through a simple relation reported by Verdier and Andersen (fluid phase equilibrium 231: 125–137, 2005), one can easily find the solubility parameter via our analytical equation for the internal pressure. Also, the radial distribution function (RDF) of a Lennard–Jones LJ (12, 6) fluid, proposed by Xu and Hu (fluid phase equilibrium 30: 221–228, 1986), has been employed to calculate the internal pressure of normal alkanes from methane to decane. Their solubility parameters were evaluated according to the calculated values of the internal pressure. A comparison between the experimental and the estimated values demonstrated a very good agreement between them.