Optoelectronic properties of triphenylamine based dyes for solar cell applications. A DFT study

Indexación: Scopus.GSM thanks to the Department of Chemistry at the Universidad Andres Bello, Concepcion, Chile. LHMH gratefully acknowledges financial support from CONACYT (Projects CB2015-257823) and to the Universidad Autónoma del Estado de Hidalgo.Dye-sensitized solar cells (DSSCs) based on triphenylamine (TPA) as a donor group linked with the acceptor cyanoacrylic acid electron acceptor by 2,2'-bithiophene as π-bridged (D-π-A) has been investigated by Density Functional Theory (DFT) at the B3LYP/6-311G(d,p) level of theory, to establish the conformational orientation of cyanoacrylic acid group as well as evaluate the effect of planarizing the 2,2'-bithiophene unit in position 3 and 3' by electron withdrawing or donor groups on the electronic structure properties of ground and doping(n,p) states. Also, the Time Dependent Density Functional Theory (TD-DFT) at the CPCM-TD-CAM-B3LYP//CAM-B3LYP/6-311G(d,p) level of theory were selected to modulate the electronic absorption spectra and charge-transfer capabilities of the molecules analyzed in the present work. The results indicate that adding an auxiliary donor or withdrawing group to the 2,2'-bithiophene in the (D-π-A) arrangement allow to modify the LUMO's energy of the dyes, while the HOMO's energy is slightly affected. © 2018 Sociedade Brasileira de Quimica. All rights reserved.http://quimicanova.sbq.org.br/imagebank/pdf/AR20170232.pd

Tuberculosis en ovino: epidemiología, patología y evaluación de técnicas diagnósticas

5 páginas, 2 tablas, 1 figura.--Trabajo presentado al: XL Congreso Nacional y el XVI Congreso Internacional de la Sociedad Española de Ovinotecnia y Caprinotecnia. (Castellón de la Plana, España, 16-18 septiembre 2015).Peer Reviewe

Radionuclide Determination In Surface Water Samples By Inductively Coupled Plasma With Sector Field Mass Spectrometry (ICP-SFMS)

The determination of naturally occurring radionuclides in the environment by inductively coupled plasma mass spectrometry of high resolution (ICP-SFMS) has gained recognition over the last fifteen years, relative to the radiometric techniques, as the result of improvement in instrumental performance, sample introduction equipment and sample preparation. With the increase in instrumental sensitivity, it is now possible to measure ultratrace levels of many radioisotopes.The aim of this work was to determined the natural radionuclides (232Th, 234U, 235U and 238U) in surface water using Inductively Coupled Plasma-Sector Field Mass Spectrometry (ICP-SFMS). The samples were sampling from Lerma river, State of Mexico at february to april 2015. The process of treatment of sample consisted in perform an acid digestion according to the 3015A USEPA method followed of the direct measurement in ICP-SFMS. Results obtained were: a) identify the presence of 232Th, 234U, 235U and 238U isotopes in water, b) isotopic ratios were for 234U/238U=1.133 ± 0.016. ICP-SFMS has gained popularity in the field of radiochemistry, particularly as a method of detection for long lived-actinides

(1′S,2R,3R)-(−)-2-Hydr­oxy-3-morpholino-3-phenyl-N-(1′-phenyl­ethyl)propion­amide

In the title compound, C21H26N2O3, the morpholine ring has a chair conformation and the dihedral angle between the two phenyl rings is 59.0 (3)°. The crystal packing is stabilized by inter­molecular O—H⋯O hydrogen bonds, generating a ribbon structure along the a axis. An intra­molecular N—H⋯O contact is also present

Neutron cross-sections for advanced nuclear systems: the n_TOF project at CERN

E2C 2013 – 3rd European Energy ConferenceThe study of neutron-induced reactions is of high relevance in a wide variety of fields, ranging from stellar nucleosynthesis and fundamental nuclear physics to applications of nuclear technology. In nuclear energy, high accuracy neutron data are needed for the development of Generation IV fast reactors and accelerator driven systems, these last aimed specifically at nuclear waste incineration, as well as for research on innovative fuel cycles. In this context, a high luminosity Neutron Time Of Flight facility, n_TOF, is operating at CERN since more than a decade, with the aim of providing new, high accuracy and high resolution neutron cross-sections. Thanks to the features of the neutron beam, a rich experimental program relevant to nuclear technology has been carried out so far. The program will be further expanded in the near future, thanks in particular to a new high-flux experimental area, now under constructio

Biosurfactant from Bacillus subtilis DS03: Properties and Application in Cleaning Out Place System in a Pilot Sausages Processing

Microbial surfactants (MS) or biosurfactants (BS) are amphiphilic molecules composed of a hydrophilic and a hydrophobic segment, which align at the interface between polar and non-polar compounds, reducing the surface tension. BS production is developed as an alternative to synthetic surfactants because they are biodegradable, with low toxicity and high specificity. Several BS applications are published in this research proposing using a biosurfactant crude extract (BCE) as part of cleaning products. This paper reported the BCE production from Bacillus subtilis DS03 using a medium with molasses. The BCE reduced surface tension from 72 mN/m (water) to 34 mN/m and achieved a critical micelle concentration of 24.66 ppm. The highly effective and efficient behavior characterized the product as a powerful surfactant with stability under a wide pH range, high temperatures, and emulsifying properties, suggesting potential applications in food industry cleaning operations. BCE was also applied in a surface pre-treatment to avoid microbial biofilm development, showing inhibition in more than 90% of Escherichia coli, Staphylococcus aureus, and Listeria monocytogenes above 2000 ppm of BCE. It was also tested on a surface post-treatment to remove biofilms reporting a significant reduction of Escherichia coli (50.10%), Staphylococcus aureus (55.77%), and Listeria monocytogenes (59.44%) in a concentration higher than 250 ppm of BCE. Finally, we compared the functionality between sodium lauryl ether sulfate (SLES) and BCE. The results suggested that BCE is a promising ingredient for cleaning formulations for industrial food applications