Détermination de l'énergie de conjugaison des acides naphtoǐques

The present paper deals with the experimental and theoretical determination of energies of conjugation of organic molecules.A computation process has been applied, first to simple molecules comprising an hydrocarbon (styrene), an oxygen function (benzaldehyde) and a nitrogen function (aniline). The results are compared with those obtained from the literature.The application of this computation process to naphthoic acids permits the determination of energies of conjugation and isomerization of these molecules.     

Effect of selenium oxidation state on cadmium translocation in chamomile plants

Syntheses and spectral characteristics of cadmium(II) compounds (CdSeO₄, CdSeO₃, and Cd(NCSe)₂(nia)₂) containing selenium in oxidation states (VI), (IV), and (-II) are described. In Cd(NCSe)₂(nia)₂, nicotinamide (nia) and selenocyanate anions are bonded to Cd atom as N-donor monodentate ligands. Nicotinamide is coordinated through the ring nitrogen atom. The effects of these selenium compounds as well as Cd(NCS)₂(nia)₂ on the growth and Cd accumulation in roots and shoots of hydroponically cultivated chamomile plants (cultivar Lutea) were studied. In the applied concentration range (12–60 μmol dm⁻³) Cd(NCS)₂(nia)₂ affected neither the length nor the dry mass of roots and shoots. Other compounds applied at 24 μmol dm⁻³ and 60 μmol dm⁻³ significantly reduced dry mass of roots and shoots. Selenium oxidation state in the cadmium compounds affected Cd accumulation in plant organs as well as Cd translocation within the plants, which was reflected in the values of bioaccumulation (BAF) and translocation factors (S/R). Cd amount accumulated by shoots was lower than that in the roots. The highest BAF values determined for Cd accumulation in shoots were obtained with CdSeO₄. Substitution of S with Se in the Cd(NCX)₂(nia)₂ (X = Se or S) caused an increase of Cd translocation into the shoots. Presented at the XVIIIth Slovak Spectroscopic Conference, Spišská Nová Ves, 15–18 October 2006.     

Fitting complex potential energy surfaces to simple model potentials: application of the simplex-annealing method

A stochastic method of optimization, which combines simulated annealing with simplex, is implemented to fit the parameters of a simple model potential. The main characteristic of the method is that it explores the whole space of the parameters of the model potential, and therefore it is very efficient in locating the global minimum of the cost function, in addition to being independent of the initial guess of the parameters. The method is employed to fit the complex intermolecular potential energy surface of the dimer of water, using as a reference the spectroscopic quality anisotropic site-site potential of Feller et al. The simple model potential chosen for its reparameterization is the MCY model potential of Clementi et al. The quality of the fit is assessed by comparing the geometry of the minimum, the harmonic frequencies, and the second virial coefficients of the parameterized potential with the reference one. Finally, to prove more rigorously the robustness of this method, it is compared with standard nonstochastic methods of optimization.     

Über Reaktionen von Nitrosophenolen, 4. Mitt.: Reaktion von Nitrosonaphtholen mit Naphtholen

Zusammenfassung Die Reaktion von 1-Nitroso-2-naphthol mit 1-und 2-Naphthol sowie die Reaktion von 2-Nitroso-1-naphthol mit 2-Naphthol in Äthanol und in Äther bei Anwesenheit von HNO₃ gibt 5H-Dibenzo[a,j]phenoxazon-(5) (I), 5H-Dibenzo[a,j]phenoxazon-(5)-14-oxid (II), 5H-Dibenzo[a,h]phenoxazon-(5) (III) sowie 5H-Dibenzo[a,h]phenoxazon-(5)-14-oxid (IV). Es wurde ein Reaktionsmechanismus vorgeschlagen und die Konstitution der hergestellten Verbindungen spektrophotometrisch und potentiometrisch bestimmt.

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The reaction of 1-nitroso-2-naphthol with 2-and 2-naphthol and the reaction of 2-nitroso-1-naphthol with 2-naphthol in ethanol or ether in the presence of nitric acid have been studied. The main reaction products isolated were the dibenzophenoxazones I–IV. The reaction mechanism for their formation is proposed.

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Mit 4 Abbildungen     

The Binary System BaF2/AlF3

The system BaF₂/AlF₃ is investigated by X-ray and D.T.A., and the liquid-solid phase diagram is established. Five ternary fluorides are disclosed: trimorphic BaAlF₅, Ba₃Al₂F₁₂, Ba₅AlF₁₉, polymorphic Ba₃AlF₉ and Ba₅AlF₁₃. Neutron thermodiffractometry experiments are performed to specify some parts of the diagram. The cell parameters of the fluorides are given and the results are discussed and compared with those of the previous works.     

Crystal and molecular structure of [9-(2′-tosylaminophenyl)-6-methylthio-3-acetyl-5,7,8-triazanone-3,6,8-thien-2-one]

Institute for Applied Physics, Academy of Sciences of the Moldavian SSR. Institute of Chemistry, Academy of Sciences of the Moldavian SSR. Nat. Research Institute for Physics and Organic Chemistry, Rostov State University. Translated from Zhurnal Strukturnoi Khimii, Vol. 31, No. 2, pp. 199–202, 1990.     

Ethylenic compounds reactivity: bromination—XLI: Relative reactivities of R1CMeCH2 and R1CHCMe2 series as a criterion for distinguishing between bridged and acyclic transition states. Degree of symmetry of the bromonium ion-like transition state

Reactivities of homogeneous series of ethylenic compounds R¹CHCH₂1, trans R¹CHCHMe 2, R¹MeCCH₂3 and R¹CHCMe₂4 have been measured in methanol at 25°C (R¹ Me, Et, n-Pr, -CH₂C₆H₅-CH₂OCOCH₃, -CH₂Cl). The criterion developed to decide between a bridged and a carbonium ion-like transition state is based on an internal comparison of the series and avoids resorting to external structural scales. Even in the case of alkenes 3 and 4 which are very dissymmetric with respect to polarity, the sensitivity to polar effects remains constant and the transition state behaves like a symmetric entity; only a slight secondary effect, attributed to hyperconjugation, is detectable.     

Synthesis, characterization, catalytic, electrochemical and thermal properties of tetradentate Schiff base complexes

In this study, the Schiff base ligands H₂L¹–H₂L³ and their Cu^II, Co^II, Ni^II, Fe^III Ru^III and VO^IV complexes have been prepared and characterized by spectroscopic and analytical techniques. All the complexes are mononuclear. Keto-enol tautomeric forms of the ligands have been investigated in polar and apolar solvents. The ligands favor the keto-form in the C₇H₈ and C₆H₁₄. The C–C coupling reaction of the 2,6-di-t-butylphenol has been investigated by the Co^II and Cu^II complexes. Thermal properties of the complexes have been assessed using thermal techniques and similar properties were found. In the Fe^III and Ru^III complexes, firstly, the coordinated water molecule is lost from the complex; in the second step, the chloride ion leaves the molecule in the 300–350 °C temperature range. Finally, the complexes decompose to the appropriate metal oxide at the higher temperature ranges. The electrochemical properties of the complexes have been studied in the two different solvents (DMF and CH₃CN).     

On the structure and activity of a Pt/C catalyst subjected to repeated deactivation and regeneration cycles

Electron microscopic studies reveal that repeated air/hydrogen regeneration cycles cause irreversible structural changes of a Pt/C catalyst involving sintering and migration of the platinum over the support. This is reflected by a serious decrease of the catalytic activity. With hydrogen treatment only, these effects are less significant.

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, / Pt/C, . . .