Detailed analysis of the charge transfer complex N,N-dimethylaniline-SO(2) by Raman spectroscopy and density functional theory calculations

Although the amine sulfur dioxide chemistry was well characterized in the past both experimentally and theoretically, no systematic Raman spectroscopic study describes the interaction between N,N-dimethylaniline (DMA) and sulfur dioxide (SO(2)). The formation of a deep red oil by the reaction of SO(2) with DMA is an evidence of the charge transfer (CT) nature of the DMA-SO(2) interaction. The DMA -SO(2) normal Raman spectrum shows the appearance of two intense bands at 1110 and 1151 cm(-1), which are enhanced when resonance is approached. These bands are assigned to nu(s)(SO(2)) and nu(phi-N) vibrational modes, respectively, confirming the interaction between SO(2) and the amine via the nitrogen atom. The dimethyl group steric effect favors the interaction of SO(2) with the ring pi electrons, which gives rise to a pi-pi* low-energy CT electronic transition, as confirmed by time-dependent density functional theory (TDDFT) calculations. In addition, the calculated Raman DMA-SO(2) spectrum at the B3LYP/6-311++g(3df,3pd) level shows good agreement with the experimental results (vibrational wavenumbers and relative intensities), allowing a complete assignment of the vibrational modes. A better understanding of the intermolecular interactions in this model system can be extremely useful in designing new materials to absorb, detect, or even quantify SO(2). Copyright (C) 2009 John Wiley & Sons, Ltd.

Evaluation of intramolecular energy transfer process in the lanthanide(III) bis- and tris-(TTA) complexes: Photoluminescent and triboluminescent behavior

This work reports the energy transfer mechanism process of [Eu(TTA)(2)(NO(3))(TPPO)(2)] (bis-TTA complex) and [Eu(TTA)(3)(TPPO)(2)] (tris-TTA complex) based on experimental and theoretical spectroscopic properties, where TTA = 2-thienoyltrifluoroacetone and TPPO = triphenylphosphine oxide. These complexes were synthesized and characterized by elemental analyses, infrared spectroscopy and thermogavimetric analysis. The theoretical complexes geometry data by using Sparkle model for the calculation of lanthanide complexes (SMLC) is in agreement with the crystalline structure determined by single-crystal X-ray diffraction analysis. The emission spectra for [Gd(TTA)(3)(TPPO)(2)] and [Gd(TTA)(2) (NO(3))(TPPO)(2)] complexes are associated to T -> S(0) transitions centered on coordinated TTA ligands. Experimental luminescent properties of the bis-TTA complex have been quantified through emission intensity parameters Omega(lambda)(lambda = 2 and 4), spontaneous emission rates (A(rad)), luminescence lifetime (tau), emission quantum efficiency (eta) and emission quantum yield (q), which were compared with those for tris-TTA complex. The experimental data showed that the intensity parameter value for bis-TTA complex is twice smaller than the one for tris-TTA complex, indicating the less polarizable chemical environment in the system containing nitrate ion. A good agreement between the theoretical and experimental quantum yields for both Eu(Ill) complexes was obtained. The triboluminescence (TL) of the [Eu(TTA)(2)(NO(3))(TPPO)(2)] complexes are discussed in terms of ligand-to-metal energy transfer. (c) 2007 Elsevier B.V. All fights reserved.

Factors influencing the choice of a bank : An international student perspective

Purpose: The purposeof this thesis is to identify what factors influence international students in their choice of a bank.Literature review: A review of previous research about bank selection criteria related to students as well as a few examples of bank choice studies in the general population is presented. The review consists of studies from different years to illustrate criteria that reoccur in order to decrease the chances of overlooking important criteria that may be of importance for today‘s customers. Method: The thesis is based upon empirical data gathering through a non-probability sampling technique by distributing questionnaires through the Internet and in person. The data was analyzedwith the help of exploratory factor analysis (EFA). Conclusion: We found thatfive factors influence the choice of bank for international students. These factors are: cost of the bank services, use of technology, convenience, banks‘ reputation and marketing communication effectiveness. These factors could be helpful for banks who want to gain customers from international students, which are a relatively unexploited customer segment.

The effects of credit risk transfer on bank monitoring and firm financing

This paper examines the efects of the transfer of credit risk associated with bank loans. We are interested in (a) whether the transfer of credit risk has any impact on the intensity with which banks monitor their borrowers and (b) whether credit risk transfer infuences the amount of financing that is provided to firms in an economy. Our model first develops conditions under which bank finance is available to firrms, mainly in the spirit of Holmstrom/Tirole (1997). We then introduce projects with uncorrelated pay-offs and argue that one possible economic rationale for credit risk transfer is diversi¯cation. We analyze whether and how within this scenario the transfer of the credit risk of loans changes a bank's incentives to monitor its debtors. Finally we investigate whether and what kind of impact this may have on the amount of ¯nancing available to firms in an economy. Our results indicate that the monitoring incentives are being eroded indeed and that credit risk transfer can increase the overall amount of obtainable funds in an economy.

Induction of somatic embryogenesis in soybean: physicochemical factors influencing the development of somatic embryos

Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)

Genetic and environmental factors affecting ultrasound measures of longissimus muscle area and backfat thickness in Nelore cattle

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

Genetic parameters of total milk yield and factors describing the shape of lactation curve in dairy buffaloes

The objective of this study was to apply factor analysis to describe lactation curves in dairy buffaloes in order to estimate the phenotypic and genetic association between common latent factors and cumulative milk yield. A total of 31 257 monthly test-day milk yield records from buffaloes belonging to herds located in the state of São Paulo were used to estimate two common latent factors, which were then analysed in a multi-trait animal model for estimating genetic parameters. Estimates of (co)variance components for the two common latent factors and cumulated 270-d milk yield were obtained by Bayesian inference using a multiple trait animal model. Contemporary group, number of milkings per day (two levels) and age of buffalo cow at calving (linear and quadratic) as covariate were included in the model as fixed effects. The additive genetic, permanent environmental and residual effects were included as random effects. The first common latent factor (F1) was associated with persistency of lactation and the second common latent factor (F2) with the level of production in early lactation. Heritability estimates for Fl and F2 were 0.12 and 0.07, respectively. Genetic correlation estimates between El and F2 with cumulative milk yield were positive and moderate (0.63 and 0.52). Multivariate statistics employing factor analysis allowed the extraction of two variables (latent factors) that described the shape of the lactation curve. It is expected that the response to selection to increase lactation persistency is higher than the response obtained from selecting animals to increase lactation peak. Selection for higher total milk yield would result in a favourable correlated response to increase the level of production in early lactation and the lactation persistency.

Factors affecting nucleolytic efficiency of some ternary metal complexes with DNA binding and recognition domains. Crystal and molecular structure of Zn(phen)(edda)

The binding selectivity of the M(phen)(edda) (M = Cu, Co, Ni, Zn; phen = 1,10-phenanthroline, edda = ethylenediaminediacetic acid) complexes towards ds(CG)(6), ds(AT)(6) and ds(CGCGAATTCGCG) B-form oligonucleotide duplexes were studied by CD spectroscopy and molecular modeling. The binding mode is intercalation and there is selectivity towards AT-sequence and stacking preference for A/A parallel or diagonal adjacent base steps in their intercalation. The nucleolytic properties of these complexes were investigated and the factors affecting the extent of cleavage were determined to be: concentration of complex, the nature of metal(11) ion, type of buffer, pH of buffer, incubation time, incubation temperature, and the presence of hydrogen peroxide or ascorbic acid as exogenous reagents. The fluorescence property of these complexes and its origin were also investigated. The crystal structure of the Zn(phen)(edda) complex is reported in which the zinc atom displays a distorted trans-N4O2 octahedral geometry; the crystal packing features double layers of complex molecules held together by extensive hydrogen bonding that inter-digitate with adjacent double layers via pi...pi interactions between 1,10-phenanthroline residues. The structure is compared with that of the recently described copper(II) analogue and, with the latter, included in molecular modeling. (C) 2008 Elsevier B.V. All rights reserved.

Spontaneous Periodontitis Development in Diabetic Rats Involves an Unrestricted Expression of Inflammatory Cytokines and Tissue Destructive Factors in the Absence of Major Changes in Commensal Oral Microbiota

Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)

The role of virulence factors in the outcome of staphylococcal peritonitis in CAPD patients

Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)

Factors Influencing Publication Rates of Abstracts Presented at the ADEA Annual Session & Exhibition

Factors related to the path of abstracts from presentation at a conference to publication as a full article have been analyzed in the medical field, but only a few studies have been performed in dentistry. This study investigated the rate of publication of articles based on abstracts presented at the American Dental Education Association (ADEA) Annual Session & Exhibition in 2002 and 2003 and the time lag to publication. This study also aimed to characterize the abstracts and subsequent articles and determine if there were any significant factors related to expansion of an abstract into a full manuscript. A total of 370 abstracts met the inclusion criteria and were examined for this study. Subsequent published articles were located using a standard PubMed search. Descriptive statistics and bivariate analyses were used to analyze the data collected (alpha=0.05). Results suggest that there was a low (19 percent) publication rate for articles based on abstracts presented at the meetings studied. The median time between abstract presentation and article publication was ten months. Factors that showed significant correlation to likelihood of article publication were multiple affiliations, presence of analytical statistics, and, to a lesser extent, funding. We suggest that presenters at these meetings should expand their abstracts into full manuscripts and seek to publish them in peer-reviewed journals for the benefit of the profession.

Environmental factors influencing the transmission of Haemonchus contortus

Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)

Factors determining the structure of fish communities in Pantanal lagoons (MS, Brazil)

The fish communities of lagoons in the Nhecolandia Pantanal were studied to determine the factors which are responsible for the composition and abundance of species. Fishes were collected in 19 lagoons during August 1997, after their isolation from the River Negro, using beach seines (15 x 1.5 m; 2 mm mesh). A total of 51 species were collected. In the lagoons, or in parts with dense macrophytes, a screened box trap was used. Fishing was also accomplished with hooks of several sizes. Species richness was estimated by the jack-knife procedure, after adjustment to the log-normal distribution and with von Bertalanffy's equation (asymptotic). The most important factors in the community organization were macrophyte cover, piscivore abundance and depth of the lagoons. The role of these habitats in the Pantanal ecosystem was discussed.

Factors affecting seed predation of Eriotheca gracipiles (Bombacaceae) by parakeets in a cerrado fragment

Psittacids are important pre-dispersal seed predators. However, little is known about the parameters that may determine seed predation rates by these birds, such as plants' characteristics and microhabitat. Eriotheca gracilipes (Bombacaceae) is a semi-deciduous tree widely distributed in the Brazilian cerrado. The fruits are dehiscent pods and the seeds are wind-dispersed. Some individuals lose their leaves during the fruiting season, getting very conspicuous. Here we tested the hypothesis that the absence of leaves in E. gracilipes during the fruiting season may increase pre-dispersal seed predation by psittacids. We also tested the hypotheses that (1) seed predation intensity increases with increasing plant size and (2) number of fruits, (3) seed predation decreases with the increasing number of conspecific plants in a range of 15 m, and (4) seed predation intensity is lower in plants with higher vegetation cover over their crowns. The small parakeet Brotogeris versicolurus was the only species observed preying upon the seeds of E. gracilipes. The percentage of fruits damaged by the parakeets ranged from 0 to 100% (66.98 +/- 43.11%, n = 72) among the different plants. Our data give weak support to the hypothesis that the absence of leaves may facilitate plants and/or fruits detection by the parakeets. However, seed predation intensity was significantly affected by crop size. The hypothesis that conspecific fruiting plants surrounding the studied individuals may reduce predation rate was not supported. Nevertheless, trees without higher vegetation cover over their crowns were significantly affected by increased seed predation. This suggests that seed predation by parakeets can be a potential selective factor influencing fruit crop sizes in E. gracilipes. (c) 2007 Elsevier Masson SAS. All rights reserved.