1-Ethynyl-2-isopropoxy-3-methoxybenzene

The crystal structure of the title compound, C12H14O2, has been determined at 150 K. Significant intermolecular non-conventional C-H...O interactions involving the terminal acetylinic H atom are observed, which result in a zigzag hydrogen-bonded chain in the b direction.

Evaluation of intermolecular interactions in thioxanthone derivatives: substituent effect on crystal diversity

A family of 9H-thioxanthen-9-one derivatives and two precursors, 2-[(4-bromophenyl) sulfanyl]-5-nitrobenzoic acid and 2-[(4-aminophenyl) sulfanyl]-5-nitrobenzoic acid, were synthesized and studied in order to assess the role of the different substituent groups in determining the supramolecular motifs. From our results we can conclude that Etter's rules are obeyed: whenever present the -COOH head to head strong hydrogen bonding dimer, R-2(2)(8) synthon, prevails as the dominant interaction. As for -NH2, the best donor when present also follows the expected hierarchy, an NH center dot center dot center dot O(COOH) was formed in the acid precursor (2) and an NH center dot center dot center dot O(C=O) in the thioxanthone (4). The main role played by weaker hydrogen bonds such as CH center dot center dot center dot O, and other intermolecular interactions, pi-pi and Br center dot center dot center dot O, as well as the geometric restraints of packing patterns shows the energetic interplay governing crystal packing. A common feature is the relation between the p-p stacking and the unit cell dimensions. A new synthon notation, R`, introduced in this paper, refers to the possibility of accounting for intra- and intermolecular interactions into recognizable and recurring aggregate patterns.

Synthesis and structural characterization of iron complexes with 2,2,2-tris(1-pyrazolyl)ethanol ligands: Application in the peroxidative oxidation of cyclohexane under mild conditions

The reactions of FeCl2 center dot 2H(2)O and 2,2,2-tris(1-pyrazolyl) ethanol HOCH2C(pz)(3) (1) (pz = pyrazolyl) afford [Fe{HOCH2C(pz)(3)}(2)][FeCl4]Cl (2), [Fe{HOCH2C(pz)(3)}(2)](2)[Fe2OCl6](Cl)(2)center dot 4H(2)O (3 center dot 4H(2)O), [Fe{HOCH2C(pz)(3)}(2)] [FeCl{HOCH2C(pz)(3)}(H2O)(2)](2)(Cl)(4) (4) or [Fe{HOCH2C(pz)(3)}(2)]Cl-2 (5), depending on the experimental conditions. Compounds 1-5 were isolated as air-stable crystalline solids and fully characterized, including (1-4) by single-crystal X-ray diffraction analyses. The latter technique revealed strong intermolecular H-bonds involving the OH group of the scorpionate 2 and 3 giving rise to 1D chains which, in 3, are further expanded to a 2D network with intercalated infinite and almost plane chains of H-interacting water molecules. In 4, intermolecular pi center dot center dot center dot pi interactions involving the pyrazolyl rings are relevant. Complexes 2-5 display a high solubility in water (S-25 degrees C ca. 10-12 mg mL(-1)), a favourable feature towards their application as catalysts (or catalyst precursors) for the peroxidative oxidation of cyclo-hexane to cyclohexanol and cyclohexanone, with aqueous H2O2/MeCN, at room temperature (TON values up to ca. 385). (C) 2011 Elsevier B. V. All rights reserved.

Predators and tourism increase intolerance? Comment on A. Treves and J. Bruskotter Perspective in Ecology "Tolerance for predatory wildlife" (2 May, 344: 476)

Predators and Tourism Increase Intolerance? A. Treves and J. Bruskotter Perspective in Ecology "Tolerance for Predatory Wildlife" (2 May, 344: 476) suggest that intolerance for predators do not fit into the conventional view of perceived threats for livelihoods but instead by complex social factors. Although the above perspective focuses in jaguars, wolves, lions and bears, the same reasoning is perfectly applied to other economical contexts and different human-wildlife interactions. Nature tourism is a growing industry attracting a significant number of people to exotic places to see wildlife and, of course, many predators are on the main "menu". [...].

Interactions between physical and psychosocial demands of work associated to low back pain

OBJECTIVE: To examine the interaction between physical and psychosocial demands of work associated to low back pain. METHODS: Cross-sectional study carried out in a stratified proportional random sample of 577 plastic industry workers in the metropolitan area of the city of Salvador, Northeast Brazil in 2002. An anonymous standard questionnaire was administered in the workplace by trained interviewers. Physical demands at work were self-rated on a 6-point numeric scale, with anchors at each end of the scale. Factor analysis was carried out on 11 physical demand variables to identify underlying factors. Psychosocial work demands were measured by demand, control and social support questions. Multivariate analysis was performed using the likelihood ratio test. RESULTS: The factor analysis identified two physical work demand factors: material handling (factor 1) and repetitiveness (factor 2). The multiple logistic regression analysis showed that factor 1 was positively associated with low back pain (OR=2.35, 95% CI 1.50;3.66). No interaction was found between physical and psychosocial work demands but both were independently associated to low back pain. CONCLUSIONS: The study found independent effects of physical and psychosocial work demands on low back pain prevalence and emphasizes the importance of physical demands especially of material handling involving trunk bending forward and trunk rotation regardless of age, gender, and body fitness.

Colloidal dipolar interactions in 2D smectic-C films

We use a two-dimensional (2D) elastic free energy to calculate the effective interaction between two circular disks immersed in smectic-C films. For strong homeotropic anchoring, the distortion of the director field caused by the disks generates topological defects that induce an effective interaction between the disks. We use finite elements, with adaptive meshing, to minimize the 2D elastic free energy. The method is shown to be accurate and efficient for inhomogeneities on the length scales set by the disks and the defects, that differ by up to 3 orders of magnitude. We compute the effective interaction between two disk-defect pairs in a simple (linear) configuration. For large disk separations, D, the elastic free energy scales as similar to D-2, confirming the dipolar character of the long-range effective interaction. For small D the energy exhibits a pronounced minimum. The lowest energy corresponds to a symmetrical configuration of the disk-defect pairs, with the inner defect at the mid-point between the disks. The disks are separated by a distance that, is twice the distance of the outer defect from the nearest disk. The latter is identical to the equilibrium distance of a defect nucleated by an isolated disk.

How patchy can one get and still condense? The role of dissimilar patches in the interactions of colloidal particles

We investigate the influence of strong directional, or bonding, interactions on the phase diagram of complex fluids, and in particular on the liquid-vapour critical point. To this end we revisit a simple model and theory for associating fluids which consist of spherical particles having a hard-core repulsion, complemented by three short-ranged attractive sites on the surface (sticky spots). Two of the spots are of type A and one is of type B; the interactions between each pair of spots have strengths [image omitted], [image omitted] and [image omitted]. The theory is applied over the whole range of bonding strengths and results are interpreted in terms of the equilibrium cluster structures of the coexisting phases. In systems where unlike sites do not interact (i.e. where [image omitted]), the critical point exists all the way to [image omitted]. By contrast, when [image omitted], there is no critical point below a certain finite value of [image omitted]. These somewhat surprising results are rationalised in terms of the different network structures of the two systems: two long AA chains are linked by one BB bond (X-junction) in the former case, and by one AB bond (Y-junction) in the latter. The vapour-liquid transition may then be viewed as the condensation of these junctions and we find that X-junctions condense for any attractive [image omitted] (i.e. for any fraction of BB bonds), whereas condensation of the Y-junctions requires that [image omitted] be above a finite threshold (i.e. there must be a finite fraction of AB bonds).

An insight into dapsone co-crystals: sulfones as participants in supramolecular interactions

Agência Financiadora: Fundação para a Ciência e a Tecnologia - Pest-OE/QUI/UI0100/2013; PTDC/CTM-BPC/122447/2010; RECI/QEQ-QIN/0189/2012; SFRH/BPD/78854/2011

UV-Vis spectroscopic study preferential solvation and intermolecular interactions in methanol/1-propanol/acetonitrile by means of solvatochromic probes

Solvatochromic UV-Vis shifts of four indicators (4-nitroaniline, 4-nitroanisole, 4-nitrophenol and N,N-dimethy-1-4-nitro aniline) have been measured at 298.15 K in the ternary mixture methano1/1-propanol/acetonitrile (MeOH/1-PrOH/MeCN) in a total of 22 mole fractions, along with 18 additional mole fractions for each of the corresponding binary mixtures, MeOH/1-PrOH, 1-PrOH/MeCN and MeOH/MeCN. These values, combined with our previous experimental results for 2,6-dipheny1-4-(2,4,6-triphenylpyridinium-1-yl)phenolate (Reichardt's betaine dye) in the same mixtures, permitted the computation of the Kamlet-Taft solvent parameters, alpha, beta, and pi*. The rationalization of the spectroscopic behavior of each probe within each mixture's whole mole fraction range was achieved through the use of the Bosch and Roses preferential solvation model. The applied model allowed the identification of synergistic behaviors in MeCN/alcohol mixtures and thus to infer the existence of solvent complexes in solution. Also, the addition of small amounts of MeCN to the binary mixtures was seen to cause a significant variation in pi*, whereas the addition of alcohol to MeCN mixtures always lead to a sudden change in a and The behavior of these parameters in the ternary mixture was shown to be mainly determined by the contributions of the underlying binary mixtures. (C) 2014 Elsevier B.V. All rights reserved.

Molybdenum – and tungsten(II) monometallic 3-(2-pyridyl)pyrazole and bimetallic 3-(2-pyridyl)pyrazolate complexes

Molybdenum and tungsten complexes containing the pypzH (3-(2-pyridyl)pyrazole) ligand as a chelating bidentate are prepared: [Mo(CO)(4)(pypzH)], cis-[MoBr(eta(3)-allyl)(CO)(2)(pypzH)], cis-[MoCl(eta(3)-methallyl)(CO)(2)(pypzH)], [MI2(CO)(3)(pypzH)] (M = Mo, W) from [Mo(CO)(4)(NBD)] or the adequate bis(acetonitrile) complexes. The deprotonation of the molybdenum allyl or methallyl complexes affords the bimetallic complexes [cis-{Mo(eta(3)-allyl)(CO)(2)(mu(2)-pypz)}](2) or [cis-{Mo(eta(3)-methallyl)(CO)(2)(mu(2)-pypz)}](2) (mu(2)-pypz = mu(2)-3-(2-pyridyl-kappa N-1) pyrazolate-2 kappa N-1). The allyl complex was subjected to an electrochemical study, which shows a marked connection between both metallic centres through the bridging pyridylpyrazolates.

Herb-drug interactions among commonly used psychoactive substances by healthcare students

The concurrent use of herbs and/or nutritional supplements with psychoactive effect and prescription medications is common among college students. College students are a particularly vulnerable population, for they are under less social/familiar surveillance and seek greater independence, as well as under greater intellectual effort, stress, anxiety and depression, which predispose them to a higher consumption of psychoactive substances. Herbs, vitamins, and other dietary supplements may influence the effects of prescription and nonprescription drugs leading to adverse consequences, by increasing the potential for interactions. However, documented interactions between herbal medicinal products and prescribed drugs are rare. Objective: determine the prevalence of concomitant use of psychoactive substances among healthcare students in the Lisbon School of Health Technology, Portugal, in order to assess the risk of potential herb-drug interactions.

Bacterial inter-species communication mediated by the autoinducer-2 signal

Dissertation presented to obtain the Ph.D degree in Biology by Universidade Nova de Lisboa, Instituto de Tecnologia Química e Biológica, Instituto Gulbenkian de Ciência.

Estudo das redes sociais no 2º e 3º ciclo do Ensino Básico: Tempo gasto pelos adolescentes portugueses na adesão às redes sociais. Quais os motivos dessa adesão?

Trabalho de projecto apresentado como requisito parcial para obtenção do grau de Mestre em Estatística e Gestão de Informação

As redes sociais na adolescência em Portugal - Quem utiliza? - Estudo do caso nos alunos do 2º e 3º Ciclo do Ensino Básico em alguns concelhos

Trabalho de Projecto apresentado como requisito parcial para obtenção do grau de Mestre em Estatistica e Gestão de Informação.

Insights into human carboxylesterase 2 stability and activity in vivo and in vitro

Dissertation to obtain a Master Degree in Biotechnology