Calculation of avoided crossings for highly excited Stark states of Rb

Using the method of diagonalization, in which zero-field wavefunctions from a potential model are chosen as a basis, we calculate positions and widths of anticrossings for highly excited Stark states of Rb with principal quantum number n up to 49. We obtain the theoretical positions and widths in good agreement with available experimental values, and we present scaling laws of the field positions and widths of anticrossings that can be used to provide information for future experiments.     

Dye-sensitized solar cells based on composite solid polymer electrolytes

The ionic conductivity of polymer electrolytes and their interfacial contact with dye-attached TiO2 particles were enhanced markedly by the addition of amorphous oligomer into polymer electrolytes, resulting in very high overall energy conversion efficiency.     

An addition to the oxoacid family: H2B12(OH)12

The acid H(2)B(12)(OH)(12) can be isolated as a crystalline solid by protonation of the hydroxylated borane anion, B(12)(OH)(12)(2)(-). This acidic compound has low solubility in water, conducts protons in the solid state, and has thermal stability to a temperature of 400 degrees C. The conductivity mechanism is a Grotthuss mechanism with a low activation enthalpy (9-13 kcal/mol). This new acid represents an addition to the class of oxoacids, of which sulfuric and phosphoric acid are the most prominent examples.     

Cyclization reactions of N-acryloyl-2-aminobenzaldehyde derivatives: formal total synthesis of martinellic acid

N-Alkyl acryloylamides derived from o-aminobenzaldehyde derivatives react with N-alkyl glycine derivatives to provide cis-fused pyrrole[3,2-c]quinolones in moderate yield and high diastereoselectivity. These same substrates engage in a tandem Michael-Mannich pathway on treatment with a secondary amine, providing corresponding quinolone derivatives. The elaboration of a pyrroloquinolone derivative via addition of an in situ generated functionalized copper acetylide to an in situ generated iminium ion provided the C2-substituted derivative. Global deprotection and reduction of the alkyne afford the tricyclic triamine core (as the HCl salt) found in martinellic acid.     

INVESTIGATION OF CHEMICAL CONSTITUENT FROM CELASTRUS ANGULATUS

Three new β-dihydroagarofuran sesquiterpene polyol esters,one alkaloid andtwo non-alkaloids,were isolated from the MeOH extract of seed oil of Celastrus angulatus.Their structures were elucidated on the basis of UV,IR,mass,NOE difference,~1H-NMR,~(13)C-NMR and ~1H-~(13)C long-range correlation spectroscopy.     

Fabrication of beta-Ni(OH)2 and NiO hollow spheres by a facile template-free process

Ni(OH)2 hollow microspheres with beta-Ni(OH)2 nanosheets as the in situ formed building units were fabricated via a novel template-free approach in a strong alkaline solution of glycine, and can be converted into NiO hollow microspheres by a thermal decomposition process.     

Homolytic C-H and N-H bond dissociation energies of strained organic compounds

High-level computations at G3, CBS-Q, and G3B3 levels were conducted, and good-quality C-H and N-H bond dissociation energies (BDEs) were obtained for a variety of saturated and unsaturated strained hydrocarbons and amines for the first time. From detailed NBO analyses, we found that the C-H BDEs of hydrocarbons are determined mainly by the hybridization of the parent compound, the hybridization of the radical, and the extent of spin delocalization of the radical. The ring strain has a significant effect on the C-H BDE because it forces the parent compound and radical to adopt certain undesirable hybridization. A structure-activity relationship equation (i.e., BDE (C-H) = 61.1-227.8 (p(parent)% - 0.75)(2) + 152.9 (p(radical)% - 1.00)(2) + 40.4 spin) was established, and it can predict the C-H BDEs of a variety of saturated and unsaturated strained hydrocarbons fairly well. For the C-H BDEs associated with the bridgehead carbons of the highly rigid strained compounds, we found that the strength of the C-H bond can also be predicted from the H-C-C bond angles of the bridgehead carbon. Finally, we found that N-H BDEs show less dependence on the ring strain than C-H BDEs.     

Asymptotic stability of some quasilinear parabolic equations in divergence form. L∞ results

In this paper we study the behavior of solutions of some quasilinear parabolic equations of the form

$\text{(}\text{?u}\text{?t}\text{) ?}\text{∑}\text{i=1}\text{n}\text{(}\text{d}\text{dx}{}_{\mathrm{i}}\text{) a}{}_{\mathrm{i}}\text{(x, t, u, u}{}_{\mathrm{x}}\text{) + a(x, t, u, u}{}_{\mathrm{x}}\text{)u + f(x, t) = O,}$

as t → ∞. In particular, the solutions of these equations will decay to zero as t → ∞ in the L^∞ norm.     

Ultrathin polymer film formation by collision-induced cross-linking of adsorbed organic molecules with hyperthermal protons

A new synthetic approach for the formation of ultrathin polymer films with customizable properties was developed. In this approach, the kinematic nature of proton collisions with simple organic molecules condensed on a substrate is exploited to break C-H bonds preferentially. The subsequent recombination of carbon radicals gives a cross-linked polymer thin film, and the selectivity of C-H cleavage preserves the chemical functionalities of the precursor molecules. The nature and validity of the method are exemplified with theoretical results from ab initio molecular dynamics calculations and experimental evidence from a variety of characterization techniques. Its applicability is demonstrated by the synthesis of ultrathin polymer films with precursor molecules such as dotriacontane, docosanoic acid, poly(acrylic acid) oligomer, and polyisoprene. The approach is fundamentally different from conventional chemical synthesis as it involves an unusual mix of physical and chemical processes including charge exchange, projectile penetration, kinematics, collision-induced dissociation, inelastic energy transfer, chain transfer, and chain cross-linking.