A comparative multi-reference configuration interaction study of the low-lying states of two thione isomers of thiophenol

Multi-reference configuration interaction, MR-CI (including extensivity corrections, named +Q), calculations were performed on the S₀–S₃ states of cyclohexa-2,4-diene-1-thione (thione 24 ) and cyclohexa-2,5-diene-1-thione (thione 25 ), which are thione isomers of thiophenol. Several types of uncontracted MR-CIS and MR-CISD wavefunctions were employed, comprising MR-CI expansions as large as ~365 × 10⁶ configuration state functions. The nature of the studied excited states was characterized. Vertical excitation energies (ΔE) and oscillator strengths (f) were computed. The most intense transitions (S₀ → S₂ for 24 and S₀ → S₃ for 25 ) did not change with the wavefunction, although a variation as large as ~1 eV was obtained for the S₃ state of 24 , at the highest (MR-CI+Q) level. On the other hand, ΔE changed at most by ~0.56 eV for 25 as the wavefunction changes, at the same level. The S₁ state of both thiones was found to have nπ* character and is in the visible region. For 24 , S₂ and S₃ are ππ* and nπ* states, respectively, while for 25 the reverse order is obtained. S₂ and S₃ are in the range ~3.5 to 5.2 eV, again at the highest level. It is the first time that the excited states of the title molecules are studied. The computed results agree with the experimental onset of photoreactions of thiones 24 and 25 found by Reva et al (Phys. Chem. Chem. Phys., 2015 , 17, 4888).     

Sodium sulfate influence on the electrodeposition of MnO2 films for application in Supercapacitors

Journal of Solid State Electrochemistry - Manganese dioxide (MD) was synthesized by cyclic voltammetry using 0.5 mol L−1 MnSO4·6H2O as the precursor solution, with and...     

Determination of phenolic compounds,in vitro antioxidant activity and characterization of secondary metabolites in different parts of Passiflora cincinnata by HPLC-DAD-MS/MS analysis

Abstract

Ethanol extracts of different parts of Passiflora cincinnata were obtained by maceration. The total phenolic and flavonoid contents were evaluated. The antioxidant activities were determined by β-carotene-linoleic acid bleaching test, 2,2-diphenyl-1-picrylhydrazil (DPPH), and 2,2’-azinobis-3-ethylbenzothiazoline-6-sulfonic acid (ABTS) radical scavenging. The crude ethanol stem extract showed the highest amount of total polyphenols (45.53?mg gallic acid equivalent/g) while the highest total flavonoid contents (1.42?mg of quercetin equivalent/g) were observed in the leaf extract. The lowest IC₅₀ (25.65?μg/ml) by the DPPH method was observed for the stem extract. The ABTS method showed a significant antioxidant activity for all investigated extracts. The secondary metabolite composition of ethanol extracts was assessed by HPLC-DAD-MS/MS analysis, leading to the identification of fourteen secondary metabolites in P. cincinnata extracts. These results showed the potentiality of this species as a source of phenolic compounds and antioxidants.     

Novel Crash Sled with a Translating Support Mass

Background

A novel crash sled has been developed with a translating support incorporating transducers that allow multiple methods of measuring energy absorption to fully characterize the dynamic crush response of composite components.

Objective

The main goal of the current investigation was to demonstrate functionality, repeatability, and accuracy of crush testing using a crash sled with a translating support mass.

Methods

A semi-automated algorithm for data reduction was developed based on impact mechanics principles. A preliminary set of tests was initially conducted using aluminum honeycomb specimens with a specified stable crushing force to quantify the accuracy and repeatability of the crush data. Following the success of these tests, triaxially-braided fiber-reinforced polymer (FRP) specimens were evaluated.

Results

Crush tests with the aluminum honeycomb specimens showed excellent outcomes for all three specimens. These data provided close agreement with cumulative energy absorption between individual instruments and stable crushing forces at expected values. For the FRP specimens, specific energy absorption (SEA) and force-displacement curves were successfully measured; however, data from the translating support mass accelerometer were excluded from the dataset due to clipping. The SEA of the corrugated specimens was greater than the SEA for the C-channel specimens at both test speeds.

Conclusions

The crash sled functionality was verified, the specimen geometry was found to contribute more to SEA than the impact speed in the speed range tested, and the support mass accelerometer will be upgraded to prevent clipping in future tests.

     

First report of the nutritional profile and antioxidant potential of Holothuria arguinensis,a new resource for aquaculture in Europe

This work reports for the first time the nutritional profile and antioxidant potential of the edible sea cucumber Holothuria arguinensis from the North-eastern Atlantic. H. arguinensis has high levels of protein, with the amino acids profile dominated by alanine, glycine and proline and low lysine/arginine ratios. Its carbohydrate and energetic contents are also low as well as the total lipid levels, although its lipid profile is rich in polyunsaturated fatty acids (PUFA), especially arachidonic, eicosapentaenoic and docosahexaenoic acids. In addition, H. arguinensis has high levels of calcium. The water and ethanol extracts show ability to scavenge free radicals and to chelate copper and iron ions. Our results indicate that H. arguinensis has a balanced nutritional quality suitable for human consumption. In addition, it contains compounds with antioxidant potential; thus its intake can contribute for a healthy and well-balanced diet.     

Environmentally friendly sonocatalysis promoted preparation of 1-thiocarbamoyl-3,5-diaryl-4,5-dihydro-1H-pyrazoles

An efficient and green synthesis of thiocarbamoyl-3,5-diaryl-4,5-dihydro-1H-pyrazoles via the condensation of chalcones with thiosemicarbazide in ethanol and KOH under ultrasound irradiation is reported. The products were isolated in good yields after short reaction times.     

An imaginary potential with universal normalization for dissipative processes in heavy-ion reactions

In this work we present new coupled channel calculations with the São Paulo potential (SPP) as the bare interaction, and an imaginary potential with system and energy independent normalization that has been developed to take into account dissipative processes in heavy-ion reactions. This imaginary potential is based on high-energy nucleon interaction in nuclear medium. Our theoretical predictions for energies up to ≈100 MeV/nucleon agree very well with the experimental data for the p,n+nucleus, ¹⁶O + ²⁷Al, ¹⁶O + ⁶⁰Ni, ⁵⁸Ni + ¹²⁴Sn, and weakly bound projectile ⁷Li + ¹²⁰Sn systems.     

Performance analysis of coherent optical scatterometry

Scatterometry is a well established technique currently utilized in research, as well as in industrial applications, to retrieve the properties of a given scatterer (the target) by looking at how the light coming from a certain source is diffracted in the far field. Currently the light source is often a discharge lamp that, after wavelength filtering, can be thought as a quasi-monochromatic, but spatially incoherent, source. In the present work, benefits of using a focused spot from a spatially coherent light source, as that emitted by a laser, are investigated on a theoretical viewpoint. The focused spot is scanned over the object of interest and, for each scan position, a far-field diffraction pattern is recorded. Our results show that spatially coherent light can sensibly increase the accuracy of the technique with respect to the target’s geometrical profile.