Search results for "Effects"
showing 10 items of 2634 documents
A statistical study of the additivities of substituent effects in the13C NMR chemical shifts of hydroxy- and chloro-substituted benzenes
1980
The 13C NMR spectra of six hydroxybenzenes, all chlorobenzenes, all chlorophenols and eight chlorocatechols are measured and assigned. The additivity of the substituent effects and the usefulness of some corrective parameters are studied with regression analysis. The order of the chemical shifts is most efficiently predicted by the simplest substituent effect model, containing only the direct effects of the substituents, although the 95% confidence limits of the calculated shifts are as high as 5.6 ppm. If the chemical shifts need to be predicted within the measuring errors (approximately 0.05–0.10 ppm, in the present data), the number of necessary corrections is very impractical. The corre…
1H,13C and17O NMR study of aromatic ring-substituted monochloro- and monobromo-(E)-3-phenylpropenals
1991
Trans-Cinnamaldehydes (CAs) or o-, m- and p-X-(E)-3-phenylpropenals; (X = Cl or Br) were synthesized and their 1H, 13C and 17O NMR spectra were measured, assigned and analysed. The long-range benzylic couplings are discussed in terms of the conformational characteristics of the related styrene systems. The 1H, 13C and 17O NMR substituent chemical shifts of the CA derivatives were compared with those of styrene and explained by the π-electron delocalization in the conjugated CCCO bond system of CA.
Organometallic nucleophiles. Mechanism of halide displacement at saturated carbon by 2-pyridyl and 4-Pyridyl complexes [M(dmtc)(C5H4N-Cn)(L)] (M Pd…
1992
Abstract A mechanistic study is reported of nucleophilic halide substitution by pyridyl complexes [M(dmtc)C 5 H 4 N- C 2 )(L)] (M Pd or Pt; L PMe 3 , PEt 3 or PPh 3 ) and [Pd(dmtc)C 5 H 4 N- C 4 )(L)] (L PMe 3 or PPh 3 ) on organic halides XCH 2 R (X Cl or Br; R CHCH 2 , COMe, Ph, or CN) in various solvents, yielding the pyridylium derivatives [M(dmtc)1-CH 2 R)C 5 H 4 N- C 2 (L)] + and [Pd(dmtc)(1-CH 2 R)(C 5 H 4 N- C 4 (L)] + , respectively. The kinetics obey a second-order rate law: rate k 2 [XCH 2 R][Complex]. A similar rate law is observed for the analogous reactions involving 4-dimethyl-aminopyridine (4-dmapy) as the nucleophile. The effects of solvent and leaving group, a…
Anharmonic vibrational frequency calculations for solvated molecules in the B3LYP Kohn–Sham basis set limit
2012
Abstract The solvent dependence of harmonic and anharmonic vibrational wavenumbers of water, formaldehyde and formamide was studied using the B3LYP method. The results obtained with the hierarchy of Jensen's polarization-consistent basis sets were fitted with two-parameter formula toward the B3LYP Kohn–Sham complete basis set (CBS) limit. Anharmonic corrections have been obtained by a second order perturbation treatment (VPT2) and vibrational configuration interaction (VCI) method. The solvent environment was treated according to the self-consistent reaction field polarizable continuum model (SCRF PCM) approach.
Static and dynamic screening effects in the electrostatic self-assembly of nano-particles.
2014
In the description of charge screening in the electrostatic self-assembly of nanoparticles (molecules) embedded into a polar solvent, the static screening effects (a contribution associated with the rapid spatial redistribution of small and highly mobile ions of a solvent) are traditionally treated phenomenologically, using the Yukawa short-range potential for describing the interaction between these particles. However, this model has a limited range of applicability being valid only for infinitely diluted systems and high salt concentrations. During a slow self-assembling process with nanoparticle formation, very dense structural elements (aggregates) are formed, in which the distances bet…
Differential effects of organic nitrates on endothelial progenitor cells are determined by oxidative stress
2007
Schools That ‘Open Doors’ to Prevent Child Abuse in Confinement by COVID-19
2020
Background: Due to the expected increase in child abuse during the period of COVID-19 confinement, it is essential that social researchers and other professionals work together very quickly to provide alternatives that protect children. To respond to this extremely urgent demand, evidence-based actions are presented that are being carried out in nine schools in the autonomous communities of Valencia and Murcia, Spain, during the confinement with the goal of “opening doors” to foster supportive relationships and a safe environment to prevent child abuse. Methods: The research was conducted through the inclusion of teachers who are implementing these actions in dialogue with the researchers t…
Sustainable Development and Energy Policy: Actual CO2 Emissions in the European Union in the Years 1997–2017, Considering Trade with China and the USA
2020
One of the ways of implementing the concept of sustainable development by the European Union is their energy policy. Among the three main objectives in its energy policy is a reduction in greenhouse gases (mainly CO2) emissions to at least 20% below 1990 levels by 2020. This study aims to assess the impact of international trade on actual CO2 emission in the EU, China and the USA for the period 1997–2017. For this aim, the Actual-Open CO2 emissions were calculated, taking into account the transfer of CO2 in exported products and services from China and the USA to the EU and vice versa. It is concluded that the actual CO2 emissions in China, the USA, and the EU differed from the traditionall…
Intellectual Structure of the Belt and Road Initiative Research: A Scientometric Analysis and Suggestions for a Future Research Agenda
2020
China’s Belt and Road Initiative (BRI) has attracted increasing attention worldwide since its inception in 2013. Although the research is fast increasing in terms of publications, there is a lack of knowledge about the intellectual structure, research trends, and appropriate theories underpinning. Using bibliometric data from 1583 articles from 2013 to 2019 in the Web of Science and Scopus databases, we used bibliometric techniques and scientometric analyses to identify and analyze the intellectual structure, hotspots, and emerging trends in this field. We identified 18 clusters that we categorized into three groups for thematic discussion. Research gaps and future research directions were …
The Sea Urchin sns5 Insulator Protects Retroviral Vectors From Chromosomal Position Effects by Maintaining Active Chromatin Structure
2009
Silencing and position-effect (PE) variegation (PEV), which is due to integration of viral vectors in heterochromatin regions, are considered significant obstacles to obtaining a consistent level of transgene expression in gene therapy. The inclusion of chromatin insulators into vectors has been proposed to counteract this position-dependent variegation of transgene expression. Here, we show that the sea urchin chromatin insulator, sns5, protects a recombinant gamma-retroviral vector from the negative influence of chromatin in erythroid milieu. This element increases the probability of vector expression at different chromosomal integration sites, which reduces both silencing and PEV. By chr…