A bandstructure approach to the calculation of density correlation functions with application to Vanadium

We discuss how to use KKR bandstructure to evaluate the density-density correlation function in DFA (density functional) — RPA approximation without introducing adjustable parameters. We stress the importance to determine the dielectric function to a high degree of accuracy in the high frequency range to guarantee the fulfillment of the f-sum rule. Results for Vanadium as a typical example of a transition metal are presented and compared to experiment.     

In-trees and plane embeddings of outerplanar graphs

A notion of anin-tree is introduced. It is then used to characterize and count plane embeddings of outerplanar graphs. In-trees have also been applied in the study of independent vertex covers of faces in outerplanar graphs.This research was partially supported by the grant RP.I.09, from the Institute of Informatics, University of Warsaw. Hospitality of the Institute of Datalogy, University of Copenhagen where this research has been completed is gratefully acknowledged.     

Anticancer agent development: X-ray crystal structure and keto-enol tautomerism of dimethyl 1-hydroxy-6,7-methylenedioxy-4-(3′,4′,5′-trimethoxyphenyl-trans-3,4-dihydronaphthalene-2,3-dicarboxylate

Structural and conformational information obtained from the crystal structure and solution¹H nmr investigations of the title compound are compared. The 4-aryltetralone, C₂₄H₂₄O₁₀, crystallizes as a chloroform solvate in the monoclinic space group, P2₁/n, witha=12.519(4),b=17.938(6),c=12.534(9)Å,=111.90(5)°, and D_calc=1.51 g cm^–3 forZ=4. The data for this compound were collected at –150°C. Least-squares refinement of 2796 observed [F _o5(F _o)] reflections led to the final agreement index ofR=0.062. A threefold static disorder was observed for one of the carboxyl groups. The second carboxyl group participates in an intramolecular hydrogen bond and is thus ordered. The¹H nmr spectrum revealed the title compound to exist as a keto-enol tautomeric mixture in solution. Vicinal hydrogen coupling constant analysis proved reliable in ascertaining B-ring stereochemistry of 2,3-disubstituted-4-aryltetralones.     

Photoelectron spectroscopy on thin films of extended zinc porphyrazines

Photoemission measurements were performed on a series of stepwise benzoannelated zinc porphyrazine molecules in thin films. The electronic structure of tert-butyl-substituted zinc tetraazaporphyrin, phthalocyanine, and naphthalocyanine is investigated using mainly EUV synchrotron radiation. A detailed analysis of the zinc satellites in the spectra of the valence region is performed in an attempt to infer the effect of ligand size extension on the metal-ligand interactions. No differences in the character of the bond between zinc and ligand were detected as a function of ligand size. The results are compared with those for the respective metal-free and copper-containing molecules.     

Formation of spanning water networks on protein surfaces via 2D percolation transition

The formation of spanning hydrogen-bonded water networks on protein surfaces by a percolation transition is closely connected with the onset of their biological activity. To analyze the structure of the hydration water at this important threshold, we performed the first computer simulation study of the percolation transition of water in a model protein powder and on the surface of a single protein molecule. The formation of an infinite water network in the protein powder occurs as a 2D percolation transition at a critical hydration level, which is close to the values observed experimentally. The formation of a spanning 2D water network on a single rigid protein molecule can be described by adapting the cluster analysis of conventional percolation studies to the characterization of the connectivity of the hydration water on the surface of finite objects. Strong fluctuations of the surface water network are observed close to the percolation threshold. Our simulations also furnish a microscopic picture for understanding the specific values of the experimentally observed hydration levels, where different steps of increasing mobility in the hydrated powder are observed.     

Wave operators and similarity of certain non-normal one-parameter groups

This paper starts from a self-adjoint Schrödinger operator H(0) for three particles. If the interaction is dilation-analytic, H(0) has an analytic continuation H() (>0). G(t,) (–(±,a,) defined as strong limits, when t±, of t-dependent operators. The wave operators establish transformations under which the subgroups are similar to unitary groups. The scattering matrix determined by G(t,) is diagonal with respect to a.This work was supported in part by the National Science Foundation under grant DMS-8301096.     

Research on the aromas. On the aroma of coffee. I

The analysis of a coffee concentrate is described: 202 constituents have been identified, 154 of which for the first time. Some of these compounds are new chemicals; their synthesis is described. Most identifications are based upon mass spectrometry combined in many cases with IR. spectrometry and comparison with reference compounds. MS. and IR. data are given in detail. The analysis shows that a large number of minor constituents is present, many of which could not be identified.     

Molekülsruktur und abs. konfiguration von (+)-p-menthadien-(1,8)-on-(2)-rhodium(I)-h5-cyclopentadienid, (+)-(4S-Carvon) RhI(C5H5)

The title compound crystallizes in the orthorhombic space group P2₁2₁2₁ with 4 molecules in the unit cell (cell dimensions: a 9.778(2), b 10.639(2) and c 12.423(4) Å). The structure was solved by means of the heavy atom method. The rhodium atom is linked to both olefinic double bonds. The terpene carbonyl group does not participate in coordination to rhodium. Unlike the endocyclic olefinic group, which is approximately perpendicular to the coordination plane of rhodium, the exocyclic Cz.sbnd;C double bound shows a considerable deviation from this arrangement. The π-complexation of carvone with rhodium proceeds diastereospecifically. The absolute configuration of (+)-carvone is 4S in agreement with the assignment derived by indirect chemical correlation.