Synthesis and Characterization of Ce-Containing MCM-41

SUMMARY. The cerium-containing MCM-41 (Ce-MCM-41) has been synthesized with size in the micrometer range by direct hydrothermal method. Transmission electron microscopy shows the regular hexagonal array of uniform channel characteristics of MCM-41. Five peaks were detected in the lov-angle XRD patterns,an interplanar spacing d100 = 40.6 A was obtained that can be indexed on a hexagonal unit cell with a0 = 46.9 A. Nitrogen adsorption isotherm at 77 K revealed a surface area of 920 m2/g, pore size of 26.2 A and wall thickness of 18.1 A. A cell contraction of 2.6 A upon calcination was observed. The spectroscopic studies indicate that the synthesized sample is with MCM-41 structure and Ce is in the framework position. A weak Lewis acidity was indicated by infrared spectra of pyridine adsorption. The synthesized Ce-MCM-41 exhibits fairly catalytic activity for the NO reduction by CO.     

M-Theory Inspired Low Energy Phenomenology

In both the scalar quasi-massless SUSY breaking scenario and dilaton-dominant SUSY breaking scenario, we analyze experimental constraints to the parameter space in M theory compactified on S¹/Z₂. The sparticle spectrum and some phenomenological predictions are given.     

Synthesis of NAD analogs to develop bioorthogonal redox system

Three new nicotinamide adenine dinucleotide(NAD) analogs were synthesized,and their characteristics as cofactors for Escherichia coli malic enzyme(ME) and its double mutant ME L310R/Q401C were analyzed.Each pair of the NAD analog and the double mutant showed good orthogonality to the natural pair of NAD and ME in terms of catalyzing oxidative decarboxylation of L-malic acid.Results indicated that molecular interactions between redox enzyme and cofactor could be further explored to generate new bioorthogonal redox systems.     

BRIF and CARIF progress

China Institute of Atomic Energy (CIAE) is currently constructing Beijing rare ion beam facility (BRIF) and is proposing China advanced rare ion beam facility (CARIF). This paper is aiming at introducing the progress of BRIF project and the conceptual design CARIF. The ISOL type facility BRIF under construction is composed of a 100 MeV 300 μA proton cyclotron, an ISOL with mass resolution of 20000, and a super-conducting LINAC of 2 MeV/q, and will be commissioned in 2013. CARIF facility proposed is planned to use both ISOL and PF techniques. It is based on a China advanced research reactor CARR that was critical, with ISOL separation of fission fragment, post acceleration to 150 MeV/u, and fragmentation of neutron-rich fission fragment beam like ¹³²Sn. Such unique combination will allow CARIF to deliver beam intensity better than the best world facilities by more than one order of magnitude.     

An orthogonally accumulated projection method for symmetric linear system of equations

A direct as well as iterative method (called the orthogonally accumulated projection method, or the OAP for short) for solving linear system of equations with symmetric coefficient matrix is introduced in this paper. With the Lanczos process the OAP creates a sequence of mutually orthogonal vectors, on the basis of which the projections of the unknown vectors are easily obtained, and thus the approximations to the unknown vectors can be simply constructed by a combination of these projections. This method is an application of the accumulated projection technique proposed recently by the authors of this paper, and can be regarded as a match of conjugate gradient method (CG) in its nature since both the CG and the OAP can be regarded as iterative methods, too. Unlike the CG method which can be only used to solve linear systems with symmetric positive definite coefficient matrices, the OAP can be used to handle systems with indefinite symmetric matrices. Unlike classical Krylov subspace methods which usually ignore the issue of loss of orthogonality, OAP uses an effective approach to detect the loss of orthogonality and a restart strategy is used to handle the loss of orthogonality. Numerical experiments are presented to demonstrate the efficiency of the OAP.     

The relative energies of polypeptide conformers predicted by linear scaling second-order Møller-Plesset perturbation theory

We describe an implementation of the cluster-in-molecule(CIM) resolution of the identity(RI) approximation second-order M?ller–Plesset perturbation theory(CIM-RI-MP2), with the purpose of extending RI-MP2 calculations to very large systems. For typical conformers of several large polypeptides, we calculated their conformational energy differences with the CIM-RI-MP2 and the generalized energy-based fragmentation MP2(GEBF-MP2) methods, and compared these results with the density functional theory(DFT) results obtained with several popular functionals. Our calculations show that the conformational energy differences obtained with CIM-RI-MP2 and GEBF-MP2 are very close to each other. In comparison with the GEBF-MP2 and CIM-RI-MP2 relative energies, we found that the DFT functionals(CAM-B3LYP-D3, LC-?PBE-D3, M05-2X, M06-2X and ?B97XD) can give quite accurate conformational energy differences for structurally similar conformers, but provide less-accurate results for structurally very different conformers.     

Stereoselective C(sp3)-C(sp2) Negishi coupling of (2-amido-1-phenylpropyl)zinc compounds through the steric control of β-amido group

A controllable diastereoselective C(sp2)-C(sp3) Negishi coupling reaction of secondary benzylic zinc reagents with aryl bromides has been demonstrated for the first time, forming medicinally important 1-arylphenylethylamines. In the presence of Pd(OAc) 2 and S-phos, open-chain (2-amido-1-phenylethyl)zinc reagents bearing a -NHAc or NHCHO group underwent cross-coupling reaction to give syn 1-arylphenylethylamine as the major products, whereas the zinc reagents bearing a sterically hindered-NHCOC(CH3)2 OTBS group specifically yielded anti 1-arylphenylethylamines.     

BRIF and CARIF progress

China Institute of Atomic Energy (CIAE) is currently constructing Beijing rare ion beam facility (BRIF) and is proposing China advanced rare ion beam facility (CARIF). This paper is aiming at introducing the progress of BRIF project and the con ceptual design CARIF. The ISOL type facility BRIF under construction is composed of a 100 MeV 300 ?A proton cyclotron, an ISOL with mass resolution of 20000, and a super-conducting LINAC of 2 MeV/q, and will be commissioned in 2013. CARIF facility proposed is planned...     

Comparison of some multireference electronic structure methods in illustrative applications

The performances of several multireference electronic structure methods including complete active space self-consistent field (CASSCF)-based second-order perturbation theory (CASPT2), multireference configuration interaction with single and double excitations (MR-CISD), MR-CISD with the Davidson correction (MR-CISD+Q), and the CASSCF-based block-correlated coupled cluster method (CAS-BCCC4) we developed recently are compared by applying them to study several different chemical problems involving computation...