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Ohne Zusammenfassung     

The mechanism of the gas-phase elimination kinetics of the β,γ-unsaturated aldehyde 2,2–dimethyl-3-butenal: a theoretical study

The study on the mechanism of the gas-phase elimination or thermal decomposition kinetics of 2, 2-dimethyl-3-butenal has been carried out by using theoretical calculation at MP2, combined ab initio CBSQB3 and DFT (B3LYP, B3PW91, MPW1PW91, PBEPBE, PBE1PBE, CAMB3LYP, M06, B97d) levels of theory. A good reasonable agreement between experimental and calculated parameters was obtained by using CAMB3LYP/6-311G(d,pd) calculations. The contrasted calculated parameters against experimental values suggested decarbonylation reaction to proceed through a concerted five-membered cyclic transition state type of mechanism, involving the hydrogen transfer from the carbonyl carbon to the gamma carbon, consistent with observed kinetic isotope effect. The breaking of alpha carbon–carbonyl carbon bond to produce carbon monoxide is 50% advanced in the transition state. The reaction mechanism may be described as a concerted moderately non-synchronous process. Examination of the Atoms in Molecules (AIM) analysis of electron density supports the suggested mechanism.     

ITQ-12: a new microporous silica polymorph potentially useful for light hydrocarbon separations

The new synthetic form of microporous crystalline silica, denoted as ITQ-12, shows a high potential for the separation of propane and propene from its mixtures.     

A role for cryptochromes in sleep regulation

Background  

The cryptochrome 1 and 2 genes (cry1 and cry2) are necessary for the generation of circadian rhythms, as mice lacking both of these genes (cry1,2 ^-/-) lack circadian rhythms. We studied sleep in cry1,2 ^-/- mice under baseline conditions as well as under conditions of constant darkness and enforced wakefulness to determine whether cryptochromes influence sleep regulatory processes.     

An approximation condition and extremal quasiconformal extensions

The possibility that the extremal dilatation of quasiconformal extensions from the circle is determined by quadrilaterals with vertices on the circle is related to an approximation question for holomorphic functions. This allows an alternative demonstration of a result of Anderson and Hinkkanen.

     

Integration in the GHP formalism I: A coordinate approach with applications to twisting type N spaces

The compacted spin coefficient (ghp) formalism is clearly more concise and efficient than the older Newman-Penrose formalism. Yet few people use it when integration of the field equations is involved, Held being the notable exception. However, to most workers in the field, Held's approach seems far removed from the usual Newman-Unti (nu) type integration procedure. This paper and a subsequent one are concerned with integration within theghp formalism. In this first paper we develop aghp coordinate-style integration procedure modelled closely on thenu procedure whereas in the second paper we present aghp operator-style integration procedure along the lines suggested by Held. For simplicity of illustration we restrict the discussion to algebraically special vacuum spacetimes. We show clearly the similarities and differences between the two approaches, and compare their respective efficiencies. To deal with a concrete example, we illustrate the two methods by once more considering the problem of twisting typeN vacuum solutions to Einstein's field equations. TheGhp approach enables us to have a comprehensive overview of this much discussed problem and gain new insight into the relationship between various results derived in a number of different formalisms.