Room temperature photoluminescence of BCT prepared by Complex Polymerization Method

It was used the Complex Polymerization Method to synthesize barium calcium titanate powders (BCT). Crystalline Ba_0.8Ca_0.2TiO₃ perovskite-type phase could be identified by X-ray diffraction and confirmed by Raman spectroscopy in the powders heat treated at 600 °C. Inherent defects, linked to structural disorder, facilitate the photoluminescence emission. The photoluminescent emission peak maximum was around of 533 nm (2.33 eV) for the Ba_0.8Ca_0.2TiO₃. The photoluminescence process and the band emission energy photon showed dependence of both the structural order–disorder and the thermal treatment history. The results revealed that Ba_0.8Ca_0.2TiO₃ (BCT20) is a highly promising candidate material for optical applications.     

C–H···π and C=O···π Intermolecular Interactions in Dibenzyl-3,6-dimethylpyrazine-2,5-dicarboxylate

Abstract A new pyrazine compound, has been synthesised and characterised by single-crystal X-ray diffraction: monoclinic, P2₁/c with a = 11.0707(3) ?, b = 5.23700(10) ?, c = 16.6997(5) ?, β = 103.5385(16)°, Mr = 376.40, V = 941.30(4) ?³, Z = 2. Each molecule possesses C _i symmetry with the two halves of the molecule related by an inversion centre. C–H···π and C=O···π interactions held the molecules together. Index Abstract C–H···π and C=O···π intermolecular interactions in dibenzyl-3,6-dimethylpyrazine-2,5-dicarboxylate Joana A. Silva, Ana C. Santos, Ana T. Marques, Manuela Ramos Silva, Ana Matos Beja, Abílio J. F. N. Sobrala In dibenzyl-3,6-dimethylpyrazine-2,5-dicarboxylate, each molecule possesses C _i symmetry. The molecules are assembled in chains via carbonyl···π interactions. Electronic supplementary material The online version of this article (doi: ) contains supplementary material, which is available to authorized users.     

An evolutionary algorithm for the global optimization of molecular clusters: application to water, benzene, and benzene cation

We have developed an evolutionary algorithm (EA) for the global minimum search of molecular clusters. The EA is able to discover all the putative global minima of water clusters up to (H(2)O)(20) and benzene clusters up to (C(6)H(6))(30). Then, the EA was applied to search for the global minima structures of (C(6)H(6))(n)(+) with n = 2-20, some of which were theoretically studied for the first time. Our results for n = 2-6 are consistent with previous theoretical work that uses a similar interaction potential. Excluding the very symmetric global minimum structure for n = 9, the growth pattern of (C(6)H(6))(n)(+) with n ≥ 7 involves the (C(6)H(6))(2)(+) dimer motif, which is placed off-center in the cluster. Such observation indicates that potentials commonly used in the literature for (C(6)H(6))(n)(+) cannot reproduce the icosahedral-type packing suggested by the available experimental data.     

A Chiral Halogen‐Bonding [3]Rotaxane for the Recognition and Sensing of Biologically Relevant Dicarboxylate Anions

The unprecedented application of a chiral halogen‐bonding [3]rotaxane host system for the discrimination of stereo‐ and E/Z geometric isomers of a dicarboxylate anion guest is described. Synthesised by a chloride anion templation strategy, the [3]rotaxane host recognises dicarboxylates through the formation of 1:1 stoichiometric sandwich complexes. This process was analysed by molecular dynamics simulations, which revealed the critical synergy of halogen and hydrogen bonding interactions in anion discrimination. In addition, the centrally located chiral (S)‐BINOL motif of the [3]rotaxane axle component facilitates the complexed dicarboxylate species to be sensed via a fluorescence response.     

Conformational and vibrational study of platinum(II) anticancer drugs: cis-diamminedichloro-platinum(II) as a case study

A conformational and vibrational analysis of cisplatin [cis-diamminedichloro-platinum(II)] (cDDP) is reported. Several theory methods (from Hartree-Fock to Moller-Plesset and density functional theory) combined with different all-electron basis sets are evaluated, in view of determining the best suited strategy for accurately representing this molecule. This choice is based on the best compromise between accuracy and computational requirements. Different scaling models of the cDDP vibrational modes were tested for obtaining the best scaling factors to be used in this type of inorganic systems. The structural parameters and vibrational results predicted by the calculations are compared with the corresponding experimental data, namely, x-ray structure, and Raman and inelastic neutron scattering spectra. Finally, a complete assignment of the cDDP vibrational spectra is presented.     

An improved decomposition-based heuristic to design a water distribution network for an irrigation system

In this paper the authors address a pressurized water distribution network design problem for irrigation purposes. Two mixed binary nonlinear programming models are proposed for this NP-hard problem. Furthermore, a heuristic algorithm is presented for the problem, which considers a decomposition sequential scheme, based on linearization of the second model, coupled with constructive and local search procedures designed to achieve improved feasible solutions. To evaluate the robustness of the method we tested it on several instances generated from a real application. The best solutions obtained are finally compared with solutions provided by standard software. These computational experiments enable the authors to conclude that the decomposition sequential heuristic is a good approach to this difficult real problem.     

Beaked whale (Mesoplodon densirostris) passive acoustic detection in increasing ambient noise

Passive acoustic detection is being increasingly used to monitor visually cryptic cetaceans such as Blainville's beaked whales (Mesoplodon densirostris) that may be especially sensitive to underwater sound. The efficacy of passive acoustic detection is traditionally characterized by the probability of detecting the animal's sound emissions as a function of signal-to-noise ratio. The probability of detection can be predicted using accepted, but not necessarily accurate, models of the underwater acoustic environment. Recent field studies combining far-field hydrophone arrays with on-animal acoustic recording tags have yielded the location and time of each sound emission from tagged animals, enabling in-situ measurements of the probability of detection. However, tagging studies can only take place in calm seas and so do not reflect the full range of ambient noise conditions under which passive acoustic detection may be used. Increased surface-generated noise from wind and wave interaction degrades the signal-to-noise ratio of animal sound receptions at a given distance leading to a reduction in probability of detection. This paper presents a case study simulating the effect of increasing ambient noise on detection of M. densirostris foraging clicks recorded from a tagged whale swimming in the vicinity of a deep-water, bottom-mounted hydrophone array.     

Cetacean population density estimation from single fixed sensors using passive acoustics

Passive acoustic methods are increasingly being used to estimate animal population density. Most density estimation methods are based on estimates of the probability of detecting calls as functions of distance. Typically these are obtained using receivers capable of localizing calls or from studies of tagged animals. However, both approaches are expensive to implement. The approach described here uses a MonteCarlo model to estimate the probability of detecting calls from single sensors. The passive sonar equation is used to predict signal-to-noise ratios (SNRs) of received clicks, which are then combined with a detector characterization that predicts probability of detection as a function of SNR. Input distributions for source level, beam pattern, and whale depth are obtained from the literature. Acoustic propagation modeling is used to estimate transmission loss. Other inputs for density estimation are call rate, obtained from the literature, and false positive rate, obtained from manual analysis of a data sample. The method is applied to estimate density of Blainville's beaked whales over a 6-day period around a single hydrophone located in the Tongue of the Ocean, Bahamas. Results are consistent with those from previous analyses, which use additional tag data.     

Congruences and ideals on Boolean modules: a heterogeneous point of view

Definitions for heterogeneous congruences and heterogeneous ideals on a Boolean module $\mathcal {M}$ are given and the respective lattices $\mathrm{Cong}\mathcal {M}$ and $\mathrm{Ide}\mathcal {M}$ are presented. A characterization of the simple bijective Boolean modules is achieved differing from that given by Brink in a homogeneous approach. We construct the smallest and the greatest modular congruence having the same Boolean part. The same is established for modular ideals. The notions of kernel of a modular congruence and the congruence induced by a modular ideal are introduced to describe an isomorphism between $\mathrm{Cong}\mathcal {M}$ and $\mathrm{Ide}\mathcal {M}$. This isomorphism leads us to conclude that the class of the Boolean module is ideal determined.     

Inhibition of gastric H+, K(+)-ATPase activity by compounds from medicinal plants

H+, K(+)-ATPase enzyme is a therapeutic target for the treatment of gastric disturbances. Several medicinal plants and isolated compounds inhibit the acid gastric secretion through interaction with the proton pump. In order to add new properties to some natural constituents, five compounds, a benzylated derivative of vincoside, a diterpene (abietic acid) and three alkaloids (cephaeline, vinblastine and vindoline), were tested for their activities on gastric H+, K(+)-ATPase isolated from rabbit stomach. All the compounds inhibited H+, K(+)-ATPase activity with varied potency. The IC50 value for benzylvincoside was 121 (50-293) microM, and for abietic acid 177 (148-211) microM. The alkaloids cephaeline, vinblastine and vindoline inhibited the H+, K(+)-ATPase activity with IC50 values of 194, 761 and 846 microM, respectively. The results suggest that benzylvincoside, abietic acid and cephaeline can be important sources for the development of anti-secretor agents.