熔石英中过氧缺陷及中性氧空位缺陷的几何结构、电子结构和吸收光谱的准粒子计算

本文使用密度泛函理论研究了熔石英中peroxy linkage(POL)缺陷和中性氧空位(NOV)缺陷的几何结构,电子结构以及光学性质.采用自洽的准粒子GW计算结合求解Bathe-Salpeter方程的多体理论,研究了缺陷引起的电子结构和光学吸收谱的变化.首先研究了无缺陷非晶结构的电子结构与吸收谱,得到的结果与实验值非常接近.对POL的计算表明,其在基态下的局部结构与过氧化氢分子类似.采用多体理论计算得到的吸收谱表明其最低吸收峰位于6.3 eV处.这一结果不支持实验认为的位于3.8 eV处的吸收峰是由POL缺陷导致的说法.对于NOV缺陷,计算表明其基态的Si—Si键长为2.51?而三重态下的值则为3.56?.相应的GW+BSE计算表明中性氧空位缺陷导致了位于7.4 eV处的吸收峰,与实验测量结果一致.     

Investigation of the Benzene–Naphthalene and Naphthalene–Naphthalene Potential Energy Surfaces: DFT/CCSD(T) Correction Scheme

The potential energy surfaces of the naphthalene dimer and benzene–naphthalene complexes are investigated using the recently developed DFT/CCSD(T) correction scheme [J. Chem. Phys. 2008 , 128, 114 102]. One and three minima are located on the PES of the benzene–naphthalene and the naphthalene dimer complexes, respectively, all of which are of the parallel‐displaced type. The stabilities of benzene–naphthalene and the naphthalene dimer are ?4.2 and ?6.2 kcal mol^?1, respectively. Unlike the benzene dimer, where the T‐shaped complex is the global minimum, the lowest‐energy T‐shaped structure is about 0.2 and 1.6 kcal mol^?1 above the global minimum on the benzene–naphthalene and the naphthalene dimer potential energy surfaces, respectively.     

Betti numbers of mixed product ideals

We compute the Betti numbers of the resolution of a special class of square-free monomial ideals, the ideals of mixed products. Moreover when these ideals are Cohen-Macaulay we calculate their type. Received: 9 March 2008     

A test complex for Gorensteinness

Let be a commutative noetherian ring with a dualizing complex. By recent work of Iyengar and Krause (2006), the difference between the category of acyclic complexes and its subcategory of totally acyclic complexes measures how far is from being Gorenstein. In particular, is Gorenstein if and only if every acyclic complex is totally acyclic.

In this note we exhibit a specific acyclic complex with the property that it is totally acyclic if and only if is Gorenstein.

     

Higher Algebraic <Emphasis Type="BoldItalic">K</Emphasis>-theory for Twisted Laurent Series Rings Over Orders and Semisimple Algebras

Let R be the ring of integers in a number field F, Λ any R-order in a semisimple F-algebra Σ, α an R-automorphism of Λ. Denote the extension of α to Σ also by α. Let Λ _α [T] (resp. Σ _α [T] be the α-twisted Laurent series ring over Λ (resp. Σ). In this paper we prove that (i) There exist isomorphisms ) for all n ≥ 1. (ii) is an l-complete profinite Abelian group for all n≥2. (iii)for all n≥2. (iv)is injective with uniquely l-divisible cokernel (for all n≥2). (v) K _–1(Λ), K _–1(Λ _α [T]) are finitely generated Abelian groups. Presented by Alain Verschoren.     

Synthesis and reactions of 2-[3-(trifluoromethyl)phenyl]furo[3,2-<Emphasis Type="Italic">c</Emphasis>]pyridine

(E)-3-{5-[3-(Trifluoromethyl)phenyl]furan-2-yl}propenoic acid (I) was prepared from 5-[3-(tri-fluoromethyl)phenyl]furan-2-carbaldehyde under the Doebner’s conditions. The obtained acid was converted to the corresponding azide II, which was cyclized by heating in diphenyl ether to 2-[3-(trifluoromethyl)phenyl]-4,5-dihydrofuro[3,2-c]pyridin-4-one (III). This compound was aromatized with phosphorus oxychloride to chloroderivative IV which was reduced with H₂NNH₂-Pd/C to the title compound V. 2-[3-(Trifluoromethyl)phenyl]furo[3,2-c]pyridin-5-oxide (VI) was synthesized by reaction of V with 3-chloroperoxybenzoic acid in dichloromethane. On treatment of VI with benzoyl chloride and potassium cyanide (Reissert-Henze reaction), corresponding 2-[3-(trifluoromethyl)phenyl]furo[3,2-c]pyridine-1-carbonitrile (VII) resulted. 5-Amino-2-[3-(trifluoromethyl)phenyl]furo[3,2-c]pyridin-5-ium-4-methylbenzene sulfonate (VIII) was prepared by direct N-amination of the title compound V with 1-[(aminooxy)sulfonyl]-4-methylbenzene in dichloromethane. Then, VIII was transformed to a non-isolated zwitterionic N-imid IX which afforded the corresponding furo[3,2-c]pyrazolo[1,5-a]pyridine carboxylic acid esters X, XI by 1,3-dipolar cycloaddition reactions with dimethyl but-2-ynedionate (DBD) or ethyl propiolate. The structures of all compounds were confirmed by their IR and NMR spectra. Presented at the 1st International Conference “Applied Natural Sciences” on the occasion of 10th anniversary of the University of St. Cyril and Methodius, Trnava, 7–9 November 2007.     

Effects of cross-linkers with different molecular weights in cross-linked Matrimid 5218 and test temperature on gas transport properties

The poly(ethylene oxide) (PEO) was introduced by the cross-linking method in the commercial Matrimid 5218. The two kinds of membranes were prepared from the Matrimid 5218 and the cross-linkers poly(propylene glycol) block poly(ethylene glycol) block poly(propylene glycol) diamine (PPG/PEG/PPGDA) with different molecular weights. The cross-linking reaction process was monitored by FTIR. The cross-linked Matrimid 5218 membranes display excellent CO₂ permeability and CO₂/light gas selectivity. The effects of cross-linkers with different molecular weights on gel content, thermal properties and H₂, CO₂, N₂ and CH₄ gas transport properties were reported. The effect of temperature on gas transport properties was also reported, and the permeabilities of these materials as a function of temperature were compared with other gas membrane materials.     

Oxadisilole fused pentacenequinones and heptacenequinones

Stable, organic solvent soluble bis- and tetrakis-oxadisilole fused pentacenequinones (5a-b) and heptacenequinones (11a-b) were synthesized. Double Diels-Alder and fourfold aldol-condensation approaches were used. Absorption, emission and fluorescence quantum yield of the previously unknown acenequinones 5a and 11a were characterized. The role of the oxadisilole substituent on the photophysical properties was addressed.     

On Primitive Ideals in Polynomial Rings over Nil Rings

Let R be a nil ring. We prove that primitive ideals in the polynomial ring R[x] in one indeterminate over R are of the form I[x] for some ideals I of R. Presented by S. MontgomeryMathematics Subject Classifications (2000) 16N40, 16N20, 16N60, 16D25.Agata Smoktunowicz: Current address: Institute of Mathematics, Polish Academy of Sciences, 00-956 Warsaw 10, niadeckich 8, P.O. Box 21, Poland.