In-band M1 and E2 transition rates and collective structures in Ba

Subpicosecond mean lifetimes of eight excited states in ¹²⁸Ba populated via the ⁹⁶Zr(³⁶S,4n) reaction were measured by the Doppler-shift attenuation (DSA) technique using a line-shape analysis. The differential decay-curve method (DDCM) was applied for the lifetime determination. The B(E2) values in the yrast band indicate that the first band-crossing is with a proton S-band. The configuration πh_11/2d_5/2 of the negative-parity semi-decoupled bands is confirmed by the measured B(E2, I → I − 2) and B(M1, I → I − 1) transition strengths. The higher-lying “dipole” band in ¹²⁸Ba can be described as a high-K four-quasiparticle band built on the prolate configuration (πh_11/2d_5/2) (νh_11/2g_7/2).     

Mikrostruktur und Schmelzpunkt von stereoregulären Polymeren. Eine vorläufige experimentelle Beziehung für isotaktisches Polypropylen

Ohne Zusammenfassung     

SERS in Salt Wells

We report herein a simple, inexpensive fabrication methodology of salt microwells, and define the utility of the latter as nanoparticle containers for highly sensitive surface‐enhanced Raman scattering (SERS) studies. AFM characterization of Ag and Au loaded salt microwells reveal the ability to contain favorable nanostructures such as nanoparticle dimers, which can significantly enhance the Raman intensity of molecules. By performing diffraction‐limited confocal Raman microscopy on salt microwells, we show high sensitivity and fidelity in the detection of dyes, peptides, and proteins, as a proof of our concept. The SERS limit of detection (accumulation time of 1 s) for rhodamine B and TAT contained in salt mircowells is 10 pM and 1 nM , respectively. The Raman characterization measurements of salt microwells with three different laser lines (532 nm, 632.81 nm, 785 nm) reveal low background intensity and high signal‐to‐noise ratio upon nanoparticle loading, which makes them suitable for enhanced Raman detection. SERS mapping of these sub‐femtoliter containers show spatial confinement of the relevant analyte to a few microns, which make them potential candidates for microscale bioreactors.     

Data mining by total ranking methods: a case study on optimisation of the "pulp and bleaching" process in the paper industry

Total order ranking methods are multicriteria decision making techniques used for the ranking of various alternatives on the basis of more than one criterion. The criteria, which are the standards by which the elements of the system are judged are not always in agreement, they can be conflicting, motivating the need to find an overall optimum that can deviate from the optima of one or more of the single criteria. Total order ranking methods are based on an aggregation of the criteria in a scalar function, i.e. an order or ranking index, which allow to sort elements according to its numerical value. Several evaluation methods which define a ranking parameter generating a total order ranking have been proposed in the literature. Four total order ranking methods are here described: Desirability functions, Utility functions, Dominance functions and Absolute Reference method. These methods have been compared to each other by applying them to a decision making problem in the paper industry. Various bleaching processes have been analysed and compared on the basis of multiple criteria, the aim being to find out best bleaching process among the ones proposed in the last years as alternative to chlorine bleaching process which is of high environmental impact due to the potential for chlorinated dioxin production.     

Synthesis,characterization, pharmacological,molecular modeling and antimicrobial activity evaluation of novel isomer quinoline derivatives

The structural and spectroscopic characteristics of the synthesized structurally novel compound 4-chloro-6-methylquinoline-2(1H)-one (4C6MQ) and its isomer 4-chloro-8-methylquinoline-2(1H)-one (4C8MQ) have been examined by means of experimental and computational quantum chemical methods like density functional theory (DFT). The crystal structure of the 4C6MQ compound has been brought to light by single-crystal x-ray diffraction (SCXRD) method which consists of two independent molecules (A and B) in the asymmetric unit with similar conformations. Both the isomer compounds are characterized spectroscopically by FTIR, FT-Raman, UV-Vis, and NMR spectrum and compared with DFT results. The geometries of the isomer compounds have been optimized by using DFT/B3LYP method with the 6-311G++(d,p) basis sets. From the optimized geometry of the compounds, geometric parameters (bond lengths, bond angles, and torsion angles); vibrational analysis; chemical shifts; and electronic absorption of the isomer compounds have been computed and compared with the experimental result. The detailed assignments of vibrational wave numbers have been prepared based on potential energy distribution (PED) which was carried out in the VEDA4 program. In addition, natural bonding orbital analysis, frontier molecular orbital, and molecular electrostatic potential have been explained theoretically. The in silico (absorption, distribution, metabolism, excretion and toxicity) studies were analyzed to identify the potential drug likeliness of the isomer compounds. The implications of the inhibitory activity of isomer compounds against DNA gyrase and lanosterol 14 α-demethylase enzyme by molecular docking are discussed. Further, the isomer compounds were screened for their antibacterial and antifungal activities.     

Non-neighbour effects on hyperfine coupling constants in alternant hydrocarbon radicals

An improvement of the McConnell formula for the correlation of hydrogen coupling constants in alternant hydrocarbon ions is derived.The new formula is analogous to the one recently proposed by Colpa and Bolton and is obtained without introducing any charge effect but only considering, in the first order perturbation expansion, terms arising from hydrogen next nearest neighbour carbon p orbitals.

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Zusammenfassung Die McConnell-Formel für die Wasserstoff-Kopplungskonstante in alternierenden Kohlenwasserstoffionen wird verbessert. Die neue Formel ist ein Analogen der kürzlich von Colpa und Bolton vorgeschlagenen, wird aber ohne Einführung von Ladungseffekten erhalten. Sie ergibt sich vielmehr durch Hinzunahme der Glieder, die die der CH-Bindung benachbarten Kohlenstoff-p-Eigenfunktionen in erster Näherung berücksichtigen.

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Résumé La formule de McConnell pour les constantes de couplage hyperfin protonique dans les ions des hydrocarbures alternants est améliorée.La nouvelle formule est analogue à une autre proposée récemment par Colpa et Bolton; on l'obtient, sans introduire des effets de charge, seulement par inclusion des termes perturbateurs de premier ordre, dérivant des orbitales p des carbones adjacent à la liaison C-H considérée.

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We thank the Italian National Research Council (Chemistry Commitee, Research Group IV) for financial support. One of us (P.L.N.) is grateful to Sicedison S.p.A. for a grant.     

Molecular orbital study of hyperfine splitting constants in ethyl and cyclohexadienyl radicals

Hyperconjugated models are used for a m.o. calculation of proton h.f.s. constants in Ethyl and Cyclohexadienyl radicals. A slightly modified Pariser-Parr-Pople SCF method is employed including extensive configuration interaction. The calculated spin densities for the hyperconjugated protons are in good agreement with experiment.

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Zusammenfassung Zur Berechnung von Protonenhyperfeinstrukturkonstanten von Äthyl- und Cyclohexadienyl-Radikalen werden Modelle mit Hyperkonjugation verwendet. Die Rechnung gründet sich auf eine leicht modifizierte Pariser-Parr-Pople-Methode einschließlich ausgedehnter Konfigurationswechselwirkung. Die berechneten Spin-Dichten für die hyperkonjugierten Protonen stimmen mit experimentell ermittelten Werten gut überein.

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Résumé Des modèles tenant compte à la hyperconjugaison sont usés pour le calcul des constantes de structure hyperfine protonique des radicaux éthyl et Cyclohexadiényl. Le calcul se base sur une méthode Pariser-Parr-Pople un peu modifiée et comprenant une interaction de configurations extensive. Les densités de spin calculées pour les protons hyperconjugués sont en bon accord avec des valeurs expérimentales.

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We thank the Italian National Research Council (Chemistry Committee, Research Group IV) for financial support. One of us (P.L.N.) thanks Sicedison S.p.A. for a grant.     

Characterization of titanium dioxide nanoparticles using molecular dynamics simulations

Molecular dynamics simulations of titanium dioxide nanoparticles in the three commonly occurring phases (anatase, brookite, and rutile) are reported. The structural properties inferred by simulated X-ray diffraction patterns of the nanoparticles were investigated. The titanium-oxygen bond length as a function of size, phase, and temperature was determined and was found to be dependent on the coordination environment of the titanium and independent of phase and size. The equilibrium Ti-O bond length is 1.86 A for a four-coordinated titanium ion, 1.92 A for a five-coordinated titanium ion, and 1.94 A for an octahedral titanium ion. Smaller nanoparticles are characterized by a higher fraction of titanium ions that are four and five coordinated, due to the larger surface area-to-volume ratios. The surface energies for anatase, rutile, and brookite particles were reported. The surface energy of the nanoparticle increases and approaches a constant value as the particle gets bigger. The surface energies of small rutile particles are higher than that for anatase particles of a similar size, consistent with anatase being the more stable phase of nanocrystalline titanium dioxide.