Experimental charge density of a potential DHO synthetase inhibitor: dimethyl-trans-2-oxohexahydro-pyrimidine-4,6-dicarboxylate

The experimental charge density distribution of dimethyl-trans-2-oxohexahydro-pyrimidine-4,6-dicarboxylate 1 has been determined using single-crystal X-ray diffraction data measured at 100 K, in terms of the rigid-pseudoatom formalism. Multipole refinement converged at R(F) = 0.034 for 7283 reflections with I > 3 sigma (I) and sin theta/lambda < or = 1.13 A(-1). Covalent and hydrogen bonding interactions are analyzed using a topological analysis of the Laplacian of the charge density. The experimentally derived electrostatic potential mapped onto the reactive surface of the molecule reveals the potential binding sites of 1.     

Release of N(2) from the carbon nanotubes via high-temperature annealing

Nitrogen (N)-doped carbon nanotubes (CNTs) were heated to 1000 degrees C under an ultrahigh vacuum. X-ray photoelectron spectroscopy (XPS) and X-ray absorption near-edge structure (XANES) reveal three different N structures; graphitelike, pyridine-like, and molecular N(2). The vibrationally resolved XANES peaks of N(2) were first observed, suggesting the existence of molecular N(2) as intercalated and trapped forms. The annealing process can decrease the average N content from 6.3 at. % to 3.3 at. %, mainly by releasing molecular N(2). Electron energy-loss spectroscopy (EELS) confirms that the annealing releases molecular N(2) from the CNTs.     

A partition coefficient calculation method with the SFED model

The Solvation Free Energy Density (SFED) model, a solvation model proposed by No et al. was modified to give better solvation free energies of the molecules having high polarizable groups. The SFED at a point around the molecule was represented by a linear combination of four basis functions, the contribution from the cavitation free energy of a solvent, and a constant. As an application of the SFED model, the linear expansion coefficients of the Hydration Free Energy Density (HFED) and the 1-Octanol Free Energy Density (1-OFED) were determined. Both calculated hydration free energy and 1-octanol solvation free energy of selected 95 organic molecules agreed well with experimental values. The standard errors were 0.47 and 0.39 kcal/mol, respectively. 1-Octanol/water partition coefficients (P) of the molecules were calculated from the difference of the HFE and 1-OFE of the molecules. At the same time, the logP density (LPD) of a molecule was represented by the same basis functional form with the SFED model. The logP of a molecule can be obtained by the integration of the LPD of the molecule. The coefficients of the basis functions were determined by using experimental logP as constraints through an optimization procedure. Both logPs calculated from the free energy difference and from the LPD agreed well with the experimental data. The absolute mean errors were obtained as 0.34 and 0.32, respectively.     

Measurement of the branching fraction of Gamma(4S) --> B0B0

We report the first measurement of the branching fraction f(00) for Gamma(4S) --> B(0)B(0). The data sample consists of 81.7 fb(-1) collected at the Gamma(4S) resonance with the BABAR detector at the SLAC PEP-II asymmetric-energy e(+)e(-) storage ring. Using partial reconstruction of the decay B(0) --> D(*+) l(-)nu(l) in which only the charged lepton and the soft pion from the decay D(*+) --> D(0)pi(+) are reconstructed, we obtain f(00) = 0.487 +/- 0.010(stat) +/- 0.008(syst). Our result does not depend on the branching fractions of B(0) --> D(*+)l(-)nu(l) and D(*+) --> D(0)pi(+) decays, on the ratio of the charged and neutral B meson lifetimes, nor on the assumption of isospin symmetry.     

Twist-grain-boundary structure in the B4 phase of a bent-core molecular system identified by second harmonic generation circular dichroism measurement

Second harmonic generation circular dichroism (SHG CD) measurements are performed on the B4 phase of a bent-core molecular system. Numerical analysis of SHG CD incorporating magnetic-dipole as well as electric-dipole interaction shows that the B4 phase is in a twist-grain-boundary structure with the helical axis along the bent direction of the molecules. The result is extremely important in the sense that achiral molecules are spontaneously optically resolved, i.e., deracemization, the chiral domains of which give rise to huge chiral nonlinear optical effect.     

Kato's inequality when Δu is a measure

We extend the classical version of Kato's inequality in order to allow functions u∈L¹_loc such that Δu is a Radon measure. This inequality has been recently applied by Brezis, Marcus, and Ponce to study the existence of solutions of the nonlinear equation ?Δu+g(u)=μ, where μ is a measure and $\text{g}\text{:}\text{R}\text{→}\text{R}$ is a nondecreasing continuous function. To cite this article: H. Brezis, A.C. Ponce, C. R. Acad. Sci. Paris, Ser. I 338 (2004).     

New Deformation of Para-Bose Statistics

We propose commutation relations for a single mode -deformed para-Bose oscillator. In this new deformation of para-Bose statistics the distribution function has the same form as in the para-Bose statistics. Furthermore, we show analogies between the coherent states of -deformed and q-deformed para-Bose statistics.     

A novel synthesis of 5-functionalized oxazolidin-2-ones from enantiomerically pure 2-substituted N-[(R)-(+)-alpha-methylbenzyl]aziridines

5-Funtionalized enantiomerically pure oxazolidin-2-ones were prepared in one pot from commercially available chiral aziridines bearing an electron-withdrawing group at C-2 with retention of the configuration in high yields by regioselective aziridine ring-opening followed by intramolecular cyclization.