Vibrational dephasing and hydrodynamic effects on vibrational relaxation rates in acetophenone: Raman bandshape analysis

The isotropic component of Raman band for C=O stretching mode of acetophenone in solution was analyzed by estimating the correlation coefficient with reference to Lorentzian lineshape. In the intermediate region of solute/solvent concentration there is a sharp decrease in the correlation coefficient and there appears to be a transition from non-Lorentzian to Lorentzian lineshape. The vibrational relaxation rates have been estimated from the isotropic component of Raman band in different solvents. The rate is shown to be dependent on several macroscopic as well as microscopic properties of the solute-solvent system and intermolecular interactions. The hydrodynamic and dispersion forces appear to play a major role in determining the vibrational relaxation rate and the broadening of the bands.     

Solvent dependent analysis of isotropic Raman band shape of C=O stretching vibration

The isotropic Raman band shape corresponding to C=O stretching vibration of some molecules has been studied in neat liquids and as a function of solvent concentration using both polar and non-polar solvents. The Raman band shape was analyzed on the basis of correlation with the Lorentzian line shape by employinga simple method of linear curve fitting. In neat liquids and in low solvent concentration region, the band shape was found to be non-Lorentzian. With the gradual increase in solvent concentration the band shape approaches a Lorentzian function. The plot of the correlation coefficient for a Lorentzian shape shows a discontinuity in the intermediate range of solvent concentration. The influence of the structural characteristics of the solute and the solvent systems on the reference mode and various multipolar interactions together with the time varying spatial distribution of solvent molecules with respect to the reference molecule are expected to govern the microenvironmental fluctuations. This may be responsible for the discontinuity in the intermediate solvent concentration region.     

Some Novel Dinuclear phenylboronates of biologically potent β‐enaminoesters: Synthesis,Spectroscopic characterization,antimicrobial activity and their antiandrogenic effect

Organoboron derivatives of biologically potent β‐enamino esters of the type [Where R = CH₃(1a), C₂H₅ (1b), C₃H₇(1c) and C (CH₃)₃ (1d)] have been prepared by the reactions of β‐enamino esters and Phenyl boronic acid [PhB (OH)₂] in 1:2 molar ratio in refluxing tetrahydrofuran (THF). All these derivatives have been characterized by physico‐chemical properties, elemental analyses and molecular weight measurements. The structures of these compounds have been proposed on the basis of IR, ¹H, ¹³C, ¹¹B NMR spectral data and GC‐mass spectrometry. Phenyl boronic acid, β‐enamino esters and their respective phenylboronates derivatives have been screened for the antibmicrobial activities against pathogenic bacteria (B. subtilis and E. coli) and fungi (A. niger and P. peniculosum) to access their growth inhibiting potential. In addition to this, antiandrogenic effect of Ligand, L^aH₂ and its boron derivative (1a) has also been tested in male albino rats.     

Comparison of fingerprint-based methods for virtual screening using multiple bioactive reference structures

Fingerprint-based similarity searching is widely used for virtual screening when only a single bioactive reference structure is available. This paper reviews three distinct ways of carrying out such searches when multiple bioactive reference structures are available: merging the individual fingerprints into a single combined fingerprint; applying data fusion to the similarity rankings resulting from individual similarity searches; and approximations to substructural analysis. Extended searches on the MDL Drug Data Report database suggest that fusing similarity scores is the most effective general approach, with the best individual results coming from the binary kernel discrimination technique.     

New spectrophotometric method for the determination of trace amounts of palladium

Summary A simple, rapid, selective, and sensitive method for the spectrophotometric determination of palladium is developed based on the reaction of Pd(II) with 1-amino-4-hydroxyanthraquinone (AMHA). The reaction is carried out atpH 3.8 in 50% (v/v) ethanol-water medium. The molar absorptivity of the complexed ligand is 1.1 · 10⁴ l mol^–1 cm^–1 at 620 nm. Calibration plots are linear up to 17 µg Pd cm^–3. The optimum concentration range (Ringbom plot) is between 3–14.5 µg cm^–3. The spectral study of the reaction in solutions containing equimolar concentrations or an excess of one component, in thepH range 0.3–6.5, indicate the possible complex transitions that occur in solution. Complete graphical and logarithmic analysis of the absorbance-pH graphs was performed to demonstrate and characterize the complexation equilibria in solution. Under the optimum conditions, palladium can be determined as the noncharged complex Pd(AMHA)₂ in the presence of a large number of foreign ions. Interferences caused by zirconium(IV) could be masked with fluoride ions.

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Eine neue spektrophotometrische Methode für die Bestimmung von Palladium in Spuren

Zusammenfassung Eine einfache, schnelle und empfindliche Methode für die spektrophotometrische Bestimmung von Palladium wurde auf der Basis der Reaktion von Pd(II) mit 1-Amino-4-hydroxyanthrachinon (AMHA) entwickelt. Die Reaktion wird in 50% (v/v) Ethanol/Wasser beipH 3.8 ausgeführt. Die molare Absorption des komplexierten Liganden beträgt 1.1 · 10⁴ l mol^–1 cm^–1 bei 620 nm. Kalibrierungskurven verlaufen bis zu 17 µg Pd cm^–3 linear. Der optimale Konzentrationsbereich (Ringbom-Plot) liegt zwischen 3 und 14.5 µg cm^–3. Spektroskopische Untersuchungen der Reaktion in Lösungen, entweder mit equimolaren Konzentrationen oder mit einem Überschuß an einer Komponente impH-Bereich 0.3–6.5, lassen Rückschlüsse auf mögliche Komplex-Übergänge in Lösung zu. Es wurde eine vollständige graphische, logarithmische Analyse der Absorptions-pH-Graphen durchgeführt, um die Komplexgleichgewichte in Lösung aufzuklären und zu charakterisieren. Unter den Optimalbedingungen kann Palladium als nichtgeladener Komplex Pd(AMHA)₂ in Gegenwart einer großen Anzahl an Fremd-Ionen bestimmt werden. Schwierigkeiten mit Zirkonium(IV) konnte durch Maskierung mit Fluorid-Ionen umgangen werden.

     

OnD→ππ andK\bar K decays

We have analysed the recent data onD→ππ and \(K\bar K\) decays from ARGUS, CLEO and E691. (i) We find that Bauer, Stech and Wirbel (BSW) model does fairly well in explaining all data if we assume that final state interactions simply rotate the amplitudes in the complex plane. However, to get a good fit one needs to raiseD→K transition amplitudes by (5–10)% over the BSW values and lowerD→π amplitudes by a similar amount. (ii) We show that all the data can also be understood in a coupled channel inelastic model. (iii) We also find that the Isgur, Scora, Grinstein and Wise (ISGW) model-form factors, if extrapolated to small momentum transfers (t) by a single pole formula, yield branching ratios too small in comparison to data. We propose an alternate scheme to interpolate between BSW form factors att=0 and ISGW form factors att=t _max.     

Model for γγ→VV reactions near threshold

We propose a Veneziano-like model for VV reactions near threshold involving exchanges of 0^– trajectories int- andu-channels. The model is applied to , , , and processes. The model in its simplest form cannot account for the disparities in the cross sections for andK ^*+ K ^*– and for ⁰⁰ and ^+–. Further refinements of the model are suggested.     

Determination of the pesticide Chlorpyrifos by cathodic adsorptive stripping voltammetry

The adsorption behavior and differential pulse cathodic adsorptive stripping voltammetry of the pesticide Chlorpyrifos (CP) were investigated at the hanging mercury drop electrode (HMDE). The pesticide was accumulated at the HMDE and a well-defined stripping peak was obtained at –1.2 V vs Ag/AgCl electrode at pH 7.50. A voltammetric procedure was developed for the trace determination of Chlorpyrifos using differential pulse cathodic adsorptive stripping voltammetry (DP-CASV). The optimum working conditions for the determination of the compound were established. The peak current was linear over the concentration range 9.90 × 10^–8– 5.96 × 10^–7 mol/L of Chlorpyrifos. The influence of diverse ions and some other pesticides was investigated. The analysis of Chlorpyrifos in commercial formulations and treated waste water was carried out satisfactorily Received: 10 July 1997 / Revised: 1 April 1998 / Accepted: 6 April 1998     

Depression in the cloud point of Tween in the presence of glycol additives and triblock polymers

Cloud point (C_P) measurements of Tween 20 and Tween 80 were carried out in the presence of various glycol oligomers and triblock polymers (TBP). The cloud points of both Tween 20 and 80 decrease in the presence of both types of additives. Among the glycol oligomeric additives, ethylene glycol monobutyl ether was found to reduce the C_P maximum. An increase in the repeating units of polymeric glycol additives leads to a decrease in C_P. Reduction in the C_P in the presence of TBP depends upon the increase in hydrophobic/hydrophilic ratio among the polypropylene to polyethylene units.