Ab Initio Structure/Reactivity Investigations of Illudin‐Based Antitumor Agents: A Model for Reaction in vivo

(Hydroxymethyl)acylfulvene (HMAF, irofulven; 4 ), a third‐generation derivative of a natural product extracted from the mushroom Omphalotus illudens, is selectively toxic towards certain forms of malignant tumors. Conversion of HMAF and cognates to stable aromatic derivatives is triggered by thiol attack in vitro and in vivo. Quantum‐chemical methods predict well the structure for several functionalized derivatives of irofulven as compared to known X‐ray crystallographic structures. Computational reaction profiles for thiol attack and aromatic rearrangement of irofulven and illudin S, a toxin from which irofulven is derived, provide insight into HMAF's selectivity and toxicity. Methods used include hybrid density‐functional theory (HDFT), Hartree? Fock (HF), and Møller? Plesset second‐order perturbation theory (MP2). Solvent effects have been explored by means of the new continuum‐solvation method, COSab, presented in an accompanying paper.     

The Computable Dimension of I-Trees of Infinite Height

We study computable trees with distinguished initial subtree (briefly, I-trees). It is proved that all I-trees of infinite height are computably categorical, and moreover, they all have effectively infinite computable dimension.     

Effect of the Structure of Oxypropylated Hydroxyl-Containing Molecules on Glycolysis of Foamed Polyurethane

The activity of a polyether derived from ethylene and propylene oxides (Laprol 5003) and of N,N,N',N'-tetra(hydroxypropyl)ethylenediamine (Lapramol 294) in glycolytic degradation of elastic foamed polyurethane was studied.     

Potts model on complex networks

We consider the general p-state Potts model on random networks with a given degree distribution (random Bethe lattices). We find the effect of the suppression of a first order phase transition in this model when the degree distribution of the network is fat-tailed, that is, in more precise terms, when the second moment of the distribution diverges. In this situation the transition is continuous and of infinite order, and size effect is anomalously strong. In particular, in the case of p = 1, we arrive at the exact solution, which coincides with the known solution of the percolation problem on these networks.Received: 3 December 2003, Published online: 17 February 2004PACS: 05.10.-a Computational methods in statistical physics and nonlinear dynamics - 05.40.-a Fluctuation phenomena, random processes, noise, and Brownian motion - 05.50. + q Lattice theory and statistics (Ising, Potts, etc.) - 87.18.Sn Neural networks     

Photooxidation of aryl alkanes by a decatungstate/triethylsilane system in the presence of molecular oxygen

Decatungstate photocatalyzes the oxidation of aryl alkanes to the corresponding tertiary hydroperoxides and alcohols, in the presence of molecular oxygen. The addition of triethylsilane to the reaction mixture substantially increases the proportion of hydroperoxide formed.     

Conley indices on convex sets, attractor-repeller pairs and applications to multiple solutions of nonlinear elliptic equations

We discuss the calculation of homotopy indices on closed convex sets in a Banach space and then use these ideas to prove the existence of multiple solutions of nonlinear elliptic equations. We obtain more information on the solutions than in earlier work. A key idea is to calculate the homotopy index of the stable and mountain pass solutions and the connections joining them. Dedicated to the memory of Jean Leray     

Stark structure of the Yb3+ ion levels in (YbxY1?x)2Ti2O7 and the crystal field in rare-earth titanates with a pyrochlore structure

The absorption spectra of Yb₂Ti₂O₇ single crystals and the luminescence and luminescence excitation spectra of Y₂Ti₂O₇: Yb (1%) polycrystals were studied in the temperature range 4.2–300 K. The spectra were analyzed in terms of the crystal-field theory and the exchange-charge model. Based on the set of crystal-field parameters found for Yb₂Ti₂O₇, analogous sets of parameters were determined for other rare-earth titanates and proved to be in reasonable agreement with all available experimental data. __________ Translated from Fizika Tverdogo Tela, Vol. 47, No. 8, 2005, pp. 1376–1380. Original Russian Text Copyright ? 2005 by Klimin, Popova, Chukalina, Malkin, Zakirov, Antic-Fidancev, Goldner, Aschehoug, Dhalenne.