Novel halogenated cyclopentasilylene-2,4-dienes via DFT

In view of immense importance of silylenes and the fact that their properties undergo significant changes on substitution with halogens, here, we have used B3LYP/6-311++G** level of theory to access the effects of 1–4 halogens (X = F, Cl, Br, and I) on four unprecedented sets of cyclopentasilylene-2,4-dienes; with the following formulas: SiC₄H₃X ( 1 _X ), SiC₄H₂X₂ ( 2 _X ), SiC₄HX₃ ( 3 _X ), and SiC₄X₄ ( 4 _X ). In going down from F to I, the singlet (s)-triplet (t) energy gap (ΔE_s-t, a possible indication of stability), and band gap (ΔE_H-L) decrease while nucleophilicity (N), chemical potential (μ), and proton affinity (PA) increase. The overall order of N, μ, and PA for each X is 2 _X > 1 _X > 3 _X > 4 _X . Precedence of 2 _X over 1 _X is attributed to the symmetric cross conjugation in the former. The highest and lowest N are shown by 2 _I and 4 _F . The trend of divalent angle () for each X is 4 _X > 1 _X > 3 _X > 2 _X . The results show that in going from electron withdrawing groups (EWGs) to electron donating groups (EDGs), the ΔE_s-t and ΔE_H-L decrease while N, μ, and PA increase. Also, rather high N of our scrutinized silylenes may suggest new promising ligands in organometallic chemistry.     

Gas adsorption in mcm-41 porous silicas dynamic measurements using sans

The European Physical Journal E - The isothermal gas adsorption of two hexane isomers (n-hexane and cyclohexane) in the mesopores of MCM-41 silica have been investigated by small angle neutron...     

Correlation of modified crack tip opening distance with heat input to the heat affected zone of high-strength low-alloy steels

Investigated is the dependency of the crack tip opening displacement (CTOD) on the local microstructure of the heat affected zone in high-strength low-alloy (HSLA) microalloyed steel. Since the initiation of the crack tip location could not be controlled in fatigue, any possible correlation between heat iput in welding and fracture toughness could be smeared. Modified CTOD data are defined; they show that the fracture resistance of the weld joint decreased as the heat input increased.     

FEM study of palladium and molybdenum clusters on an alumina covered field emitter

Palladium and molybdenum polycrystalline layers (clusters) have been deposited in a stainless steel UHV system onto a layer of alumina (Al₂O₃). This layer has been prepared by high temperature oxidation of an aluminium layer. The interaction of this system with nitrogen has been investigated at room temperature by an FEM technique. Under these conditions nitrogen spillover from molybdenum to palladium has been observed.     

129Xe NMR study of the homogeneity and the size distribution of small sodium metal particles in NaY zeolite

NaY zeolite samples loaded with sodium metal by vapor phase deposition have been investigated using¹²⁹Xe NMR spectroscopy. At low sodium concentration, the¹²⁹Xe NMR spectrum showed three resonance lines which clearly indicate the existence of distinct domains in the zeolite sample. Such an observation suggests that the diffusion of the xenon atoms into each domain only occurs with respect to the NMR time scale (2.9 ms). As the sodium concentration increases, observation of a single broad line indicate a macroscopic homogenization of the system. The shift of this line is explained in part due to a paramagnetic interaction between the xenon atoms and the unpaired electrons of particles containing an odd number of sodium atoms. The linewidth is due to the distribution of the local magnetic fields partially averaged by the rapid motion of the xenon atoms and to the statistical distribution of the sodium particles in the supercage cavities. The paramagnetic interaction vanishes with the oxidation of the sample leading to a narrowing and a shift of the line to higher magnetic fields.     

Formation of a two-dimensional periodic structure of local melting regions on a silicon surface upon pulsed light irradiation

The first results regarding the formation of a two-dimensional periodic structure of local melting regions on a silicon surface upon pulsed light irradiation are presented. The conditions are established, and the mechanism of the formation of such structures is discussed. Zh. Tekh. Fiz. 67, 97–99 (December 1997)     

An investigation of the membranotropic properties of the plant toxin thionin isolated fromPyrularia pubera

It has been shown by the ESR of spin probes that thionin initially interacts with with negatively charged membranes electrostatically and then passes into the membranes to a depth comparable with the length of the hydrophobic sections of the protein loops.Institute of Bioorganic Chemistry, Academy of Sciences of the Republic of Uzbekistan, Tashkent. Brigham Young University, Provo, Utah, USA. Translated from Khimiya Prirodnykh Soedinenii, No. 4, pp. 594–597, July–August, 1993.