The mass spectrum of 1:12, 2:3, 4:5, 6:7, 8:9, 10:11-hexabenzocoronene

The mass-spectra of 1:12, 2:3, 4:5, 6:7, 8:9, 10:11-hexabenzocoronene and the isomer 1:2, 3:4, 5:6, 7:8, 9:10, 11:12-hexabenzocoronene have been examined. The former is typically that of an aromatic conjugated hydrocarbon and is sparse, the latter is more intense. It is conjectured that the former may be found in interstellar space.     

ChemInform Abstract: Syntheses,Structures, Physical Properties,and Electronic Structures of Ba2MLnTe5 (M: Ga and Ln: Sm,Gd, Dy,Er, Y; M: In and Ln: Ce,Nd, Sm,Gd, Dy,Er, Y).

The title compounds are synthesized by solid state reactions of BaTe, Ga₂Te₃ or In₂Te₃, Ln, and Te (1273—1323 K, 20—48 h) and characterized by single crystal XRD, diffuse reflectance spectroscopy, magnetic susceptibility measurements, second harmonic generation measurements, and DFT electronic structure calculations.     

Chloromethylstyrene: Synthesis,Polymerization, Transformations,Applications

Abstract

Although scarcely used before 1972, chlororaethylstyrenes (ortho, meta, and para) have been the subject of an increasing number of publications and patents since then: 5 publications in 1972, 22 in 1973, 29 in 1976. The yearly average is now about 40 publications.     

Circobiphenyl and the attempted synthesis of 1:14, 3:4, 7:8, 10:11-tetrabenzoperopyrene

A reducing condensation of naphthanthrone (2) gave the isomeric dinaphthoperopyrenes 3, 4 and 5, besides (circobiphenyl (7). Tetrabenzoperopyrene (1) was not formed. An attempt to synthesize it from 2,5-dimethylterephthalic acid failed.     

ChemInform Abstract: X2Y2 Isomers: Tuning Structure and Relative Stability Through Electronegativity Differences (X: H,Li, Na,F, Cl,Br, I; Y: O,S, Se,Te).

Density functional calculations on XYYX and X₂YY isomers of the X₂Y₂ species (X: H, Li, Na, F, Cl, Br, I; Y: O, S, Se, Te) show that the XYYX isomers are more stable than the X₂YY forms except for X = F and Y = S and Te, for which the F₂SS and F₂TeTe isomers are slightly more stable.     

Porphyrazines: synthesis,properties, application

The data on the synthesis, properties, and practical application of porphyrazines (tetraazaporphines), the nearest structural analogs of porphyrins and phthalocyanines, have been systematized.Translated fromIzvestiya Akademii Nauk. Seriya Khimicheskaya, No. 12, pp. 2320–2336, December, 1995.This work was financially supported by the Russian Government and the International Science Foundation (Grant No. MEY300).     

Review: A gentle introduction to magnetism: units,fields, theory,and experiment

We present an introduction to the workings, units of measure, and general properties of magnetic materials. This is intended as a “primer to interpretation of magnetic data” for those who are entering the field, or those who are encountering magnetic measurements in the literature. We expect this work will serve as an initial guide to the reader to familiarize them with the basics in the hope that those working in the field of magnetochemistry will wish to explore additional, more detailed literature as their specific investigations demand. Topics covered include: magnetic fields and units (SI and cgs), paramagnetism (magnetization and magnetic susceptibility), Curie and Curie–Weiss behavior, magnetic exchange interactions, magnetic anisotropy, dimeric systems and exchange-coupled networks (including chains, ladders, and layers), and long-range order.     

Review: Gaile,A. A., Somov,V. E., and Varshavskii,O. M., Aromaticheskie uglevodorody: Vydelenie,primenenie, rynok: Spravochnik (Aromatic Hydrocarbons: Isolation,Use, and Market: Reference Book)

Russian Journal of Applied Chemistry -     

Hydration forces: Observations, explanations, expectations, questions

The hydration force between large molecules or large surfaces is built on weak perturbation of many solvent molecules. The structure of the surface sets boundary conditions on solvent while structural forces within the solvent set the range. For this collection of essays, we focused on forces between surfaces at nanometer separations. It is instructive to distinguish primary hydration, the binding of water and perturbation within a few layers, from secondary hydration related to redistribution of solutes. The subject is still basically empirical, lacking satisfactory theory and sufficient measurement.     

Tetrahedranyllithium: synthesis, characterization, and reactivity

The first representative of stable tetrahedranyl anion, tris(trimethylsilyl)tetrahedranyllithium (3), has been synthesized by the reaction of tetrakis(trimethylsilyl)tetrahedrane (2) with methyllithium in tetrahydrofuran. The structural characterization of the tetrahedranyllithium has been achieved by X-ray crystallography, showing that the structure of 3.(TMEDA)1.5 represents a stretched tetrahedron. The endocyclic C(Li)-C(SiMe3) bond lengths range from 1.5408(15) to 1.5441(15) A (av 1.5425(15) A), and are longer than the endocyclic C(SiMe3)-C(SiMe3) bond lengths, which range from 1.4961(15) to 1.5009(15) A (av 1.4986(15) A). Methyl- and hydrogen-substituted tetrahedranes have also been prepared by the reaction of 3 with dimethyl sulfate and cyclopentadiene, respectively.     

GROMACS: fast, flexible, and free

This article describes the software suite GROMACS (Groningen MAchine for Chemical Simulation) that was developed at the University of Groningen, The Netherlands, in the early 1990s. The software, written in ANSI C, originates from a parallel hardware project, and is well suited for parallelization on processor clusters. By careful optimization of neighbor searching and of inner loop performance, GROMACS is a very fast program for molecular dynamics simulation. It does not have a force field of its own, but is compatible with GROMOS, OPLS, AMBER, and ENCAD force fields. In addition, it can handle polarizable shell models and flexible constraints. The program is versatile, as force routines can be added by the user, tabulated functions can be specified, and analyses can be easily customized. Nonequilibrium dynamics and free energy determinations are incorporated. Interfaces with popular quantum-chemical packages (MOPAC, GAMES-UK, GAUSSIAN) are provided to perform mixed MM/QM simulations. The package includes about 100 utility and analysis programs. GROMACS is in the public domain and distributed (with source code and documentation) under the GNU General Public License. It is maintained by a group of developers from the Universities of Groningen, Uppsala, and Stockholm, and the Max Planck Institute for Polymer Research in Mainz. Its Web site is http://www.gromacs.org.     

Ferrocenylalkyl azoles: bioactivity,synthesis, structure

The toxicity of ferrocenylethyl benzotriazole ( 1 ) and other ferrocene compounds including ferrocenylmethyl benzimidazoles ( 4,5,6,11 ), ferricenium salts ( 3,9,10 ) and ferrocenylmethyl adenine ( 7 ), was studied. All ferrocene complexes under investigation showed low or medium toxicities. On the basis of an earlier model of chemical carcinogenesis, the antitumor activity of ferrocenylalkyl azoles 1, 8 and ferricenium salts 9, 10 was studied in vivo in the so‐called sub‐capsular test on human tumors. This effectiveness was compared with that of cisplatin. A series of ferrocenylalkyl azoles were synthesized by interacting azoles either with α‐hydroxyalkyl ferrocenes FcC(OH)R₁R₂ in organic solvent in the presence of aqueous HBF₄ in quantitative yields or with trimethyl(aminomethyl)ferrocene iodide in an aqueous‐basic medium in good yields. The X‐ray determinations of molecular and crystal structures of α‐(1‐benzotriazolyl)ethylferrocene ( 1 ) and α‐(1‐naphthatriazolyl)ethylferrocene ( 12 ) were performed. Copyright © 2008 John Wiley & Sons, Ltd.