Boron and nitrogen functionalized diamondoids: A first principles investigation

Chemically functionalized adamantane molecules have been investigated by first principles total energy calculations. Boron and nitrogen functionalized molecules were found to be very stable, consistent with available experimental data. Two hypothetical molecular crystals, involving functionalized adamantane, were investigated. These molecular crystals presented direct electronic bandgaps and large bulk moduli, which suggested a possible road for molecular self-assembly using functionalized diamondoids. (C) 2010 Elsevier B.V. All rights reserved.

Chromium ions phytoaccumulation by three floating aquatic macrophytes from a nutrient medium

In the present work, the trivalent and hexavalent chromium phytoaccumulation by three living free floating aquatic macrophytes Salvinia auriculata, Pistia stratiotes, and Eicchornia crassipes was investigated in greenhouse. These plants were grown in hydroponic solutions supplied with non-toxic Cr3+ and Cr6+ chromium concentrations, performing six collections of nutrient media and plants in time from a batch system. The total chromium concentrations into Cr-doped hydroponic media and dry roots and aerial parts were assayed, by using the Synchrotron radiation X-ray fluorescence technique. The aquatic plant-based chromium removal data were described by using a nonstructural kinetic model, obtaining different bioaccumulation rate, ranging from 0.015 to 0.837 1 mg(-1) d(-1). The Cr3+ removal efficiency was about 90%, 50%, and 90% for the E. crassipes, P. stratiotes, and S. auriculata, respectively; while it was rather different for Cr6+ one, with values about 50%, 70%, and 90% for the E. crassipes, P. stratiotes, and S. auriculata.

Tunneling among rotation tori

We consider an integrable Hamiltonian system generated by the resonant normal form in order to study a particular mechanism of tunneling. We isolated near doublets of energy corresponding to rotation tori of the classical dynamics counterpart and the degeneracies breakdown is attributed to rotation-rotation tunneling. (C) 2008 Elsevier B.V. All rights reserved.

Abelian torsion groups with a countably compact group topology

Comfort and Remus [W.W. Comfort, D. Remus, Abelian torsion groups with a pseudo-compact group topology, Forum Math. 6 (3) (1994) 323-337] characterized algebraically the Abelian torsion groups that admit a pseudocompact group topology using the Ulm-Kaplansky invariants. We show, under a condition weaker than the Generalized Continuum Hypothesis, that an Abelian torsion group (of any cardinality) admits a pseudocompact group topology if and only if it admits a countably compact group topology. Dikranjan and Tkachenko [D. Dikranjan. M. Tkachenko, Algebraic structure of small countably compact Abelian groups, Forum Math. 15 (6) (2003) 811-837], and Dikranjan and Shakhmatov [D. Dikranjan. D. Shakhmatov, Forcing hereditarily separable compact-like group topologies on Abelian groups, Topology Appl. 151 (1-3) (2005) 2-54] showed this equivalence for groups of cardinality not greater than 2(c). We also show, from the existence of a selective ultrafilter, that there are countably compact groups without non-trivial convergent sequences of cardinality kappa(omega), for any infinite cardinal kappa. In particular, it is consistent that for every cardinal kappa there are countably compact groups without non-trivial convergent sequences whose weight lambda has countable cofinality and lambda > kappa. (C) 2009 Elsevier B.V. All rights reserved.

Host-guest system of 4-nerolidylcatechol in 2-hydroxypropyl-beta-cyclodextrin: preparation, characterization and molecular modeling

The interaction of 4-nerolidylcatechol (4-NRC), a potent antioxidant agent, and 2-hydroxypropyl-beta-cyclodextrin (HP-beta-CD) was investigated by the solubility method using Fourier transform infrared (FTIR) methods in addition to UV-Vis, (1)H-nuclear magnetic resonance (NMR) spectroscopy and molecular modeling. The inclusion complexes were prepared using grinding, kneading and freeze-drying methods. According to phase solubility studies in water a B(S)-type diagram was found, displaying a stoichiometry complexation of 2:1 (drug:host) and stability constant of 6494 +/- A 837 M(-1). Stoichiometry was established by the UV spectrophotometer using Job`s plot method and, also confirmed by molecular modeling. Data from (1)H-NMR, and FTIR, experiments also provided formation evidence of an inclusion complex between 4-NRC and HP-beta-CD. 4-NRC complexation indeed led to higher drug solubility and stability which could probably be useful to improve its biological properties and make it available to oral administration and topical formulations.