The internal structure of planetary bodies

Each planet in the Solar System is represented as a mechanically spherical cold body, possibly in rotation. It is seen that, on this basis, the properties of the planets can be understood within the already established principles of the physics of matter under high pressures. Internal structures of the planets can be deduced which are consistent with observed data, although no unique detailed structural model can be isolated at this stage.     

SULFENAMIDES AND SULFINAMIDES VI. REACTIONS OF ARYL SULFENAMIDES WITH DIPHENYLPICRYLHYDRAZYL FREE RADICAL

Abstract

Hydrogen abstraction may be postulated as the first step in reactions of aryl sulfenamides with the stable diphenylpicrylhydrazyl free radical. Differences in the reactivity of the sulfenamides are controlled by steric and electronic effects of the substituents, with attention drawn to the capacity of the divalent sulfur atom to relay these effects. Origins of decomposition products are discussed.     

THE REARRANGEMENT OF ARYLSELENENAMIDES

Abstract

Attempts to synthesize N-phenylbenzeneselenena mide always produced the isomeric p-aminodiphenyl selenide, probably as a result of an acid catalyzed rearrangement. The ease with which this rearrangement occurs is contrasted with the forcing conditions required for the analogous rearrangement of sulfenamides.     

Collision cell pressure effect on CID spectra pattern using triple quadrupole instruments: a RRKM modeling

Control of the ion internal energy in mass spectrometry is needed to establish a workable mass spectral library. The purpose of this study is to understand and to compare the pressure effects on the collision‐induced dissociation (CID) spectrum pattern recorded using triple quadrupole instruments. The monoprotonated Leucine enkephalin [YGGFL, H⁺] was used as a thermometer molecule to calibrate the electrospray ionization (ESI) and the CID internal energies deposited on the molecular species and the time scale of ion decompositions. The survival yield and the ratio of a₄/b₄ fragment ions were mainly monitored. The energy uptake for the ESI source geometry used in our study has no impact on the CID spectrum fingerprint. The collision cell pressure for the [YGGFL, H⁺] has a major influence on the SY curves slope and on the experimental time scale. To demonstrate the pressure effect on internal energy distribution, three models (threshold, thermal and collisional) based on RRKM theory were built using the Masskinetics software. As a result, the limit of each model is discussed, and the investigation demonstrates that the thermal model, using truncated Maxwell‐Boltzmann internal energy distribution, is well‐suited for simulating the experimental data at high pressure widely used in the analytical conditions. Copyright © 2013 John Wiley & Sons, Ltd.     

Natural bond orbital analysis in the ONETEP code: Applications to large protein systems

First principles electronic structure calculations are typically performed in terms of molecular orbitals (or bands), providing a straightforward theoretical avenue for approximations of increasing sophistication, but do not usually provide any qualitative chemical information about the system. We can derive such information via post‐processing using natural bond orbital (NBO) analysis, which produces a chemical picture of bonding in terms of localized Lewis‐type bond and lone pair orbitals that we can use to understand molecular structure and interactions. We present NBO analysis of large‐scale calculations with the ONETEP linear‐scaling density functional theory package, which we have interfaced with the NBO 5 analysis program. In ONETEP calculations involving thousands of atoms, one is typically interested in particular regions of a nanosystem whilst accounting for long‐range electronic effects from the entire system. We show that by transforming the Non‐orthogonal Generalized Wannier Functions of ONETEP to natural atomic orbitals, NBO analysis can be performed within a localized region in such a way that ensures the results are identical to an analysis on the full system. We demonstrate the capabilities of this approach by performing illustrative studies of large proteins—namely, investigating changes in charge transfer between the heme group of myoglobin and its ligands with increasing system size and between a protein and its explicit solvent, estimating the contribution of electronic delocalization to the stabilization of hydrogen bonds in the binding pocket of a drug‐receptor complex, and observing, in situ, the n → π* hyperconjugative interactions between carbonyl groups that stabilize protein backbones. © 2012 Wiley Periodicals, Inc.     

Homogeneous Catalytic Hydrogenation of Amides to Amines

Hydrogenation of amides in the presence of [Ru(acac)₃] (acacH=2,4‐pentanedione), triphos [1,1,1‐tris‐ (diphenylphosphinomethyl)ethane] and methanesulfonic acid (MSA) produces secondary and tertiary amines with selectivities as high as 93 % provided that there is at least one aromatic ring on N. The system is also active for the synthesis of primary amines. In an attempt to probe the role of MSA and the mechanism of the reaction, a range of methanesulfonato complexes has been prepared from [Ru(acac)₃], triphos and MSA, or from reactions of [RuX(OAc)(triphos)] (X=H or OAc) or [RuH₂(CO)(triphos)] with MSA. Crystallographically characterised complexes include: [Ru(OAc‐κ¹O)₂(H₂O)(triphos)], [Ru(OAc‐κ²O,O′)(CH₃SO₃‐κ¹O)(triphos)], [Ru(CH₃SO₃‐κ¹O)₂(H₂O)(triphos)] and [Ru₂(μ‐CH₃SO₃)₃(triphos)₂][CH₃SO₃], whereas other complexes, such as [Ru(OAc‐κ¹O)(OAc‐κ²O,O′)(triphos)], [Ru(CH₃SO₃‐κ¹O)(CH₃SO₃‐κ²O,O′)(triphos)], H[Ru(CH₃SO₃‐κ¹O)₃(triphos)], [RuH(CH₃SO₃‐κ¹O)(CO)(triphos)] and [RuH(CH₃SO₃‐κ²O,O′)(triphos)] have been characterised spectroscopically. The interactions between these various complexes and their relevance to the catalytic reactions are discussed.     

Measurement of Einstein-Podolsky-Rosen-type flavor entanglement in Upsilon(4S) --> B0 B0 decays

The neutral B meson pair produced at the Upsilon(4S) should exhibit a nonlocal correlation of the type discussed by Einstein, Podolsky, and Rosen. We measure this correlation using the time-dependent flavor asymmetry of semileptonic B(0) decays, which we compare with predictions from quantum mechanics and two local realistic models. The data are consistent with quantum mechanics, and inconsistent with the other models. Assuming that some B pairs disentangle to produce B(0) and B(0) with definite flavor, we find a decoherent fraction of 0.029 +/ -0.057, consistent with no decoherence.     

Longitudinal-transverse separations of deep-inelastic structure functions at low Q2 for hydrogen and deuterium

We report on a study of the longitudinal to transverse cross section ratio, R=sigmaL/sigmaT, at low values of x and Q2, as determined from inclusive inelastic electron-hydrogen and electron-deuterium scattering data from Jefferson Laboratory Hall C spanning the four-momentum transfer range 0.06相似文献   

Observation of a charmoniumlike state produced in association with a J/psi in e+e- annihilation at sqrt[s] approximately equal to 10.6 GeV

We report the first observation of a charmoniumlike state recoiling from the J/psi in the inclusive process e+e- -->J/psi+anything at a mass of (3.943+/-0.006+/-0.006) GeV/c{2}. We also observe the decay of this state into D*D[over ] and determine its intrinsic width to be less than 52 MeV/c{2} at the 90% C.L. These results are obtained from a 357 fb{-1} data sample collected with the Belle detector near the Upsilon(4S) resonance, at the KEKB asymmetric-energy e+e- collider.     

Measurement of inclusive Ds, D0, and J/psi rates and determination of the Bs(*)Bs(*) production fraction in bb Events at the Upsilon(5S) resonance

The inclusive production of D(s), D(0), and J/psi mesons is studied using a 1.86 fb(-1) data sample collected on the Upsilon(5S) resonance with the Belle detector at the KEKB asymmetric-energy e(+)e(-) collider. The number of bb events in this Upsilon(5S) data sample is determined. We measure the branching fractions B(Upsilon(5S)-->D(s)X)/2=(23.6+/-1.2+/-3.6)%, B(Upsilon(5S)-->D(0)X)/2=(53.8+/-2.0+/-3.4)%, and B(Upsilon(5S)-->J/psiX)/2=(1.030+/-0.080+/-0.067)%. From the D(s) and D(0) inclusive branching fractions the ratio f(s)=(18.0+/-1.3+/-3.2)% of B(s)(*)B(s)(*) to the total bb quark pair production at the Upsilon(5S) energy is obtained in a model-dependent way.