Hyperon production in pp collisions

We report on a study of the proton induced hyperon production reactions. We discuss the theoretical efforts made towards understanding the existing data and the uncertainties involved in the calculations. Our recent calculations of the missing mass spectra for the pp → K ⁺ Λp reaction which involve a proper coupled channel treatment of the final state Λp interaction are presented. Significant differences in the results using different models of the hyperon-nucleon interaction are found.     

Multiwavelength anomalous diffraction at high x-ray intensity

The multiwavelength anomalous diffraction (MAD) method is used to determine phase information in x-ray crystallography by employing anomalous scattering from heavy atoms. X-ray free-electron lasers (FELs) show promise for revealing the structure of single molecules or nanocrystals, but the phase problem remains largely unsolved. Because of the ultrabrightness of x-ray FEL, samples experience severe electronic radiation damage, especially to heavy atoms, which hinders direct implementation of MAD with x-ray FELs. Here, we propose a generalized version of MAD phasing at high x-ray intensity. We demonstrate the existence of a Karle-Hendrickson-type equation in the high-intensity regime and calculate relevant coefficients with detailed electronic damage dynamics of heavy atoms. The present method offers a potential for ab initio structural determination in femtosecond x-ray nanocrystallography.     

Beam optics of the folded tandem ion accelerator at BARC

The beam optics of the 6 MV folded tandem ion accelerator, that has recently been commissioned at Bhabha Atomic Research Centre, Mumbai, is presented. Typical beam trajectories for proton and ¹²C beams under different conditions, are shown. The constraints on the design due to the use of the infrastructure of the Van de Graaff accelerator, which existed earlier, are discussed.     

Diastereoselective, titanium-mediated cyclization of omega-vinyl tethered imides

[reaction: see text] Diastereoselective reductive coupling reactions of omega-vinyl tethered cyclic imides are achieved by a preexisting stereocenter at an allylic position. Particularly noteworthy is the effective use of a 1:2 mixture of Ti(O-i-Pr)4 and n-BuLi to afford the N-acylhemiaminal products in good yields.     

Electronic Structures of Perovskite Oxides of Transition Metals of the Type LaMO3 (M = Ti-Ni) as Revealed by MSXα Investigations

Systematic investigations of the electronic structures of MO^9-₆ (M = Ti-Ni) clusters, as in the LaMO₃ type perovskite oxides, have been carried out by employing the multiple-scattering Xα (MSXα) method. The crystal-field splitting of the metal d level is found to increase, while the oxygen-to-metal charge-transfer energy decreases across the transition metal series. Systematic trends are also seen in the mixing (covalency) between the metal d and the oxygen 2p orbitals in the series.     

Effect of micelles on the spectral characteristics of the prototropic species of 2-(2'-aminophenyl)benzimidazole

The absorption and fluorescence spectra of 2-(2'-aminophenyl)benzimidazole (2-APBI) have been studied in anionic (sodium dodecylsulphate, SDS), cationic (cetyltrimethylammonium bromide, CTAB) and non-ionic micelles (Tween-80, TritonX-100) at different acid-base concentrations. Spectral characteristics of 2-APBI at various acid concentrations have established only one kind of monocation (MC) in Tween-80 and TritonX-100 (TX-100), whereas two kinds of MCs are present in SDS. Above study has further shown that there is a strong hydrogen bonding interaction between the polar polyoxyethylene groups of non-ionic micelles and the MCs of 2-APBI. This interaction is responsible for the stabilization of the MC III to MC III' which is more planar than either MC II or MC III, which is otherwise less stable in water. This is substantiated by the lifetime data, fluorescence excitation spectra and the pKa values of the monocation-neutral (MC-N) equilibrium.     

Synthesis and anticancer activity of conformationally constrained Smac mimetics containing pseudo β turns

Herein, we report synthesis and in vitro anticancer activity of conformationally constrained Smac mimetics containing reverse turn inducing motifs “Ant-Pro” and “^sAnt-Pro”. The synthesis of Smac analogs with diverse hydrophobic groups at the C-terminus was carried out using solution phase peptide synthesis. The synthesis of Ant-Pro containing analogs 3a–j was carried out by ring opening of benzoxazinones 7a–c, whereas, their sulfonamide counterparts 4a–h were synthesized by using routine acid-amine coupling reaction. In vitro anticancer studies against breast cancer cell line MDA-MB-231 revealed that some of the new analogs had better anticancer activity than the standard AVPI Smac tetrapeptide.     

Ab initio configuration-interaction investigation of optical transitions in K+He and K+H2

The potassium resonance line (4s-->4p) centered around 770 nm is a major contributor to the optical extinction in the atmospheres of certain classes of brown dwarfs and extrasolar giant planets. The resonance line is significantly broadened by collisions with He and H2, and an accurate calculation of the line profile is needed for astrophysical models of these objects. As a first step, we report an accurate ab initio study of the K+He and K+H2 potential-energy curves correlating to the K 4s and 4p atomic energy levels, together with the dipole moments governing the transitions between these potential-energy curves. The molecular calculations have been carried out using a multireference configuration-interaction method, with the molecular orbitals expanded in a large Gaussian basis set. The transition dipole moments show significant variation with the molecular geometry. Calculations for the K+H2 system have been carried out for a range of H2 orientations and internuclear separations, so that the effect of H2 rotation and vibration may be explicitly included in future calculations of the pressure-broadened line profiles.     

Synthesis of diverse β-(nitrooxy)-substituted amines by regioselective ring-opening of aziridines under neat conditions

An efficient and regioselective method was developed for the synthesis of β-(nitrooxy)-substituted amine derivatives by ring-opening of different aziridines with Zn(NO₃)₂·6H₂O without using additives or catalyst. A library of β-(nitrooxy)-substituted amine derivatives having a variety of substituents has been synthesized. Excellent regioselectivity, high yields, clean reaction, ease of product isolation, easily accessible reactants, and solvent-free as well as environment friendly reaction conditions are the notable advantages of the present methodology. The nitrooxy derivative was successfully transformed into hydroxy derivative by simple reduction. Gram-scale synthesis demonstrates the potential applications of the present method.     

Efficient method to perform CAP/CI calculations for temporary anions

Electronically metastable states can efficiently be investigted using ??² techniques, such as the complex absorbing potential (CAP) or the stabilization method; but, the study of autodetaching systems is nonetheless far more expensive than the investigation of comparable bound states. The costly step of the ??² methods for resonances involves the repeated diagonalization of a parameterized Hamilton operator, and in this communication we investigate representations of the needed operators in very small basis set consisting of a few eigenstates of the physical Hamiltonian. It is shown that CAP calculations can indeed be performed using a very small eigenstate basis set, whereas basis sets of comparable size are unsuitable for stabilization calculations. Our results allow us to study the frequently employed energy selection procedure in the context of Siegert energies. © 2001 John Wiley & Sons, Inc. Int J Quant Chem 82: 218–226, 2001