Excavations in molecular crystals

Single crystals built from porous molecular networks can react with agents that penetrate the crystals, cleave fragments from the network, and thereby increase the volume available for guests, all without loss of crystallinity.     

Neutral and dianionic iron and ruthenium 1,4-diphosphabutadiene complexes

Reaction of a tetraphenyl-1,2-diphosphinyl dianion with [FeCl2(THF)1.5] or [Ru(COD)(acac)2] yields dianionic complexes which further react with Ph3SnCl to afford the corresponding bis(1,4-diphosphabutadiene) complexes.     

Synthesis of new 3'-, 5-, and N(4)-modified 2'-O-methylcytidine libraries on solid support

A versatile solid phase combinatorial approach was developed and utilized for the rapid synthesis of new 2'-O-methylcytidine nucleoside libraries 1-7 containing 672 compounds with 3'-deoxy-3'-C-methyl, 3'-deoxy-3'-C-hydroxymethyl, and 5-alkyl/alkynyl modifications. The modified uridine scaffolds 8-10, 23-25, and 31 were loaded onto the 4-methoxytrityl chloride (MMT-Cl) polystyrene resin through the hydroxyl groups at the 5'-position as well as on the substituents at the 3'- and 5-positions. The scaffolds loaded on the resin were orthogonally protected by MMT group on the resin itself and TBDMS or acetyl protecting groups. The 4-position of the uridine derivatives was activated by 2,4,6-triisopropyl benzene sulfonyl chloride for further derivatization. The resins 14-16, 28-30, and 32 loaded with the corresponding activated scaffolds were reacted with the selected and validated amino building blocks in the 96 well format on the semiautomated synthesizer. The high-quality 2'-O-methylcytidine libraries 1-7 were thus generated and characterized by liquid chromatography-mass spectrometry (LC-MS) analysis with 63-99% successful rates.     

Molecular dynamics of 5-HT1A and 5-HT2A serotonin receptors with methylated buspirone analogues

In the present study experimentally determined ligand selectivity of three methylated buspirone analogues (denoted as MM2, MM5 and P55) towards 5-HT_1A and 5-HT_2A serotonin receptors was theoretically investigated on a molecular level. The relationships between the ligand structure and 5-HT_1A and 5-HT_2A receptor affinities were studied and the results were found to be in agreement with the available site-directed mutagenesis and binding affinity data. Molecular dynamics (MD) simulations of ligand-receptor complexes were performed for each investigated analogue, docked twice into the central cavity of 5-HT_1A/5-HT_2A, each time in a different orientation. Present results were compared with our previous theoretical results, obtained for buspirone and its non-methylated analogues. It was found that due to the presence of the methyl group in the piperazine ring the ligand position alters and the structure of the ligand-receptor complex is modified. Further, the positions of derivatives with pyrimidinyl aromatic moiety and quinolinyl moiety are significantly different at the 5-HT_2A receptor. Thus, methylation of such derivatives alters the 3D structures of ligand-receptor complexes in different ways. The ligand-induced changes of the receptor structures were also analysed. The obtained results suggest, that helical domains of both receptors have different dynamical behaviour. Moreover, both location and topography of putative binding sites for buspirone analogues are different at 5-HT_1A and 5-HT_2A receptors.     

Fragment charge correlations and spinodal decomposition in finite nuclear systems

Enhanced production of events with almost equal-sized fragments is experimentally revealed by charge correlations in the multifragmentation of a finite nuclear system selected in ¹²⁹Xe central collisions on ^nat Sn. The evolution of their weight with the incident energy: 32, 39, 45, 50 AMeV, is measured. Dynamical stochastic mean-field simulations performed at 32 AMeV, in which spinodal instabilities are responsible for multifragmentation, exhibit a similar enhancement of this kind of events. The above experimental observation evidences the spinodal decomposition of hot finite nuclear matter as the origin of multifragmentation in the Fermi energy regime.Received: 22 November 2002, Revised: 22 April 2003, Published online: 30 September 2003PACS: 25.70.Pq Multifragment emission and correlations - 24.60.Ky Fluctuation phenomenaG. Tabacaru: Present address: Cyclotron Institute, Texas A&M University, College station, Texas 77845, USA.N. Le Neindre: Permanent address: Institut de Physique Nucléaire, IN2P3-CNRS, F-91406 Orsay cedex, France.     

Charge density: A probe for the nuclear interaction in microscopic transport models

The transport properties of the ³⁶Ar +⁵⁸Ni system at measured with the INDRA array, are studied within the BNV kinetic equation. A general protocol of comparison between the N-body experimental fragment information and the one-body distribution function is developed using global variables, with a special focus on charge density. This procedure avoids any definition of sources and any use of an afterburner in the simulation. We shall discuss the feasibility of such an approach and the distortions induced by the finite detection efficiency and the completeness requirements of the data selection. The sensitivity of the different global observables to the macroscopic parameters of the effective nuclear interaction will be studied in detail.Received: 21 January 2003, Published online: 5 August 2003PACS: 25.70.-z Low and intermediate energy heavy-ion reactions - 24.10.-i Nuclear reaction models and methodsN. Le Neindre: Permanent address: Institut de Physique Nuclaire, IN2P3-CNRS, F-91406 Orsay cedex, France.     

On function and operator modules

Let be a unital Banach algebra. We give a characterization of the left Banach -modules for which there exists a commutative unital -algebra , a linear isometry , and a contractive unital homomorphism such that for any . We then deduce a ``commutative" version of the Christensen-Effros-Sinclair characterization of operator bimodules. In the last section of the paper, we prove a -version of the latter characterization, which generalizes some previous work of Effros and Ruan.