Complete assignments of 1H and 13C NMR spectral data for benzylidenebenzyl butyrolactone lignans

The structures of three benzylidenebenzyl butyrolactone lignans (gossypifan, carthamogenin, and savinin) have been established on basis of 1H NMR and 13C NMR spectroscopic data. The 1H NMR and 13C NMR spectra of these lignans have been fully assigned by the use of techniques such as gCOSY, non-edited gHSQC, and gHMBC. Complete assignment and most homonuclear hydrogen coupling constant measurements were performed, also providing enough data for the determination of the relative stereochemistry.     

Synthesis and stereochemistry of 2-benzylidene-4-carbethoxy-5-methyl-3-(2H)-furanones

The title products were obtained by Knoevenagel condensation between 4-carbethoxy-5-methyl-3-(2H)furanone and substituted benzaldehydes (or 4-chloroacetophenone). The configuration of the resulting compounds was investigated by ¹H nmr using the lanthanide shift reagent.     

Phytodegradation Potential of <Emphasis Type="Italic">Erythrina crista-galli</Emphasis> L., Fabaceae,in Petroleum-Contaminated Soil

This work aimed at investigating both the tolerance and the phytodegradation potential of Erythrina crista-galli L. in petroleum-contaminated soil. It consisted in analyzing E. crista-galli germination, surviving, growth, and development when cultivated at different contaminant concentrations and pollutant degradation rates. This specimen was selected because it presented a special behavior among others also exposed to petroleum in an accident that occurred in the Araucaria region (south of Brazil), resulting in a four-million-liter oil spill. The experiment was carried out in a greenhouse containing non-contaminated soil (NCS), vegetated contaminated soil (VCS), and non-vegetated contaminated soil (NVCS) at the following petroleum concentrations: 25 g kg⁻¹ (VCS-25), 50 g kg⁻¹ (VCS-50), and 75 g kg⁻¹ (VCS-75). After 60 days, the soil samples were analyzed by gas chromatography. Germination was more and more evident as higher petroleum concentrations were observed. The surviving rates of groups NCS, VCS-25, VCS-50, and VCS-75 were 64%, 70%, 61%, and 96%, respectively. The VCS group growth was reduced when compared to the control group (NCS). The individuals exposed to petroleum pollution presented differences in the anatomic structure of their roots when compared to the NCS group. It was observed that the petroleum degradation rate was higher for VCS group than for NVCS. E. crista-galli is potentially recommended for petroleum-contaminated soils because of its positive association in the presence of contamination.     

Electrochromic and electrochemical properties of copolymer films based on EDOT and phenylthiophene derivatives

Journal of Solid State Electrochemistry - The poly(3,4-ethylenedioxythiophene-co-3-phenylthiophene) (P(EDOT-co-3PT)) and poly(3,4-ethylenedioxythiophene-co-3-(4-fluorophenyl)thiophene)...     

Rational Design,Synthesis and Evaluation of Indole Nitrogen Hybrids as Photosystem II Inhibitors

We report the synthesis of twelve indole derivatives bearing nitro or amide groups via Fischer indole methodology followed by reduction/acetylation and amidation reactions. After thorough characterization, these indoles were subjected to a number of studies in order to evaluate their bioactive potential as photosynthesis and plant growth inhibitors. Firstly, these molecular hybrids were evaluated as photosystem II (PSII) inhibitors through chlorophyll a (Chl a) fluorescence measurement. In this study, 6-chloro-8-nitro-2,3,4,9-tetrahydro-1H-carbazole ( 15a ) and 5-chloro-2,3-dimethyl-7-nitro-1H-indole ( 15b ) showed the best results by reducing the phenomenological parameters of reaction centers ABS/RC, TR₀/RC and ET₀/RC of PSII. Electron chain blockage by these compounds may lead to diminished ATP synthesis and CO₂ fixation which interrupt the plant development. The compounds 15a and 15b both act as postemergent herbicides, reducing the dry biomass of Ipomoea grandifolia and Senna alata weeds by an average of 40% and 37%, respectively, corroborating the fluorescence results. Additionally, the molecular docking study revealed that the presence of strong electron-withdrawing groups at the indole phenyl ring is important for the ligand’s interaction with the binding pocket of protein D1 on PSII. The optimization of these molecular features is the goal of our research group in further understanding and development of new potent herbicides.     

Quantum critical 5f electrons avoid singularities in U(Ru,Rh)2Si2

We present specific heat measurements of 4% Rh-doped URu2Si2 at magnetic fields around the proposed metamagnetic transition field H(m) approximately 34 T, revealing striking similarities to the isotructural Ce analog CeRu2Si2 for H>H(m). This suggests that strongly renormalized hybridized-band models apply equally well to both systems. The vanishing bandwidths as H-->H(m) are consistent with a quantum-critical point close to H(m). The existence of a phase transition into an ordered phase in the vicinity of H(m) for 4% Rh-doped URu2Si2, but not for CeRu2Si2, is consistent with a stronger superexchange in the case of the U 5f system. Irreversible processes at the transition indicate a strong coupling of the 5f orbitals to the lattice, most suggestive of electric quadrupolar order.     

A method for integrated process simulation in the mining industry

This paper proposes a method of Integrated Process Simulation (MIPS), which considers the dynamic, stochastic and systemic characteristics of mining operations to support investment decisions in this industry. This MIPS supports development of a Decision Support System (DSS) that considers product quality, process productivity and production costs. A case study is described that used the MIPS to make better investment decisions. The MIPS has proven, in practice, to be effective in several applications; for example, in defining the maintenance policy for critical equipment in an iron ore concentration plant; the process for removing impurities and simulating the company's budget to evaluate the viability of different business plans.     

Long-range J(CH) heteronuclear coupling constants in cyclopentane derivatives

Detailed measurements of long-range heteronuclear spin-spin coupling constants, especially (2, 3)J(CH) spin-spin couplings for various cyclopentane derivatives, are reported. The measurements are based on a 2D heteronuclear correlation experiment named G-BIRD(R, X)-CPMG-HSQMBC.