Search results for "substitution"
showing 10 items of 536 documents
Substituting a substitute currency
2008
Abstract This study evaluates the dynamics between the dollar and euro balances in the Estonian economy. The focus is to apply the traditional currency substitution model to the substitution of the substitute currency, the dollar and euro-related foreign currency balances. We find substitution between the dollar and the euro to be asymmetric in the short run. Inertia, irreversibility and ratchet effects favoured the use of the euro as a substitute currency. No significant evidence of asymmetries in the long run was detected. However, in general, a traditional model for currency substitution was capable of explaining the dynamics of the euro and the dollar as substitute foreign currencies.
Is technical change directed by the supply of skills?
2002
Abstract In a recent contribution, Acemoglu [Quarterly Journal of Economics 113 (1998) 1055] modelled the effects of an increase in the supply of skills on the skill premium. We estimate a model to disentangle the short-run substitution effects and the effects of skill-biased technical change using industry data for South Korea for the period 1974–1998.
Are one-step aromatic nucleophilic substitutions of non-activated benzenes concerted processes?
2019
Aromatic nucleophilic substitution (SNAr) reactions of non-electrophilically activated benzenes have been studied within the Molecular Electron Density Theory (MEDT) at the B3LYP/6-311+G(d) computational level. These reactions, taking place through a one-step mechanism, present a high activation Gibbs free energy, ΔG≠ = 31.0 kcal mol-1, which decreases to 22.1 kcal mol-1 in the intramolecular process. A topological analysis of the electron localisation function along the reaction paths permits establishing the non-concerted nature of these SNAr reactions. A series of unstable structures, with similar electronic structures to those of Meisenheimer intermediates, are characterised. The presen…
First Principles Calculations of Atomic and Electronic Structure of Ti3+Al- and Ti2+Al-Doped YAlO3
2021
M.G.B. appreciates support from the Chongqing Recruitment Program for 100 Overseas Innovative Talents (grant no. 2015013), the Program for the Foreign Experts (grant no. W2017011), Wenfeng High-end Talents Project (grant no. W2016-01) offered by the Chongqing University of Posts and Telecommunications (CQUPT), Estonian Research Council grant PUT PRG111, European Regional Development Fund (TK141), and NCN project 2018/31/B/ST4/00924. This study was supported by a grant from Latvian Research Council No. LZP-2018/1-0214 (for AIP). Institute of Solid State Physics, University of Latvia as the Center of Excellence has received funding from the European Union’s Horizon 2020 Framework Program H202…
Chapter 9 The electrophilicity index in organic chemistry
2007
Abstract We review in this chapter the applications of theoretical scales of global and local electrophilicity to rationalize the reactivity and selectivity for a significant number of reactions in organic chemistry. The model is based on the global electrophilicity index, formerly introduced by Maynard et al. and further formalized by Parr et al. The global electrophilicity index categorizes, within a unique absolute scale, the propensity of electron acceptors to acquire additional electronic charge from the environment. The local extension of this index provides useful information about the active sites of electrophiles, thereby allowing the characterization of the intramolecular selectiv…
ChemInform Abstract: Electrophilic Substitution and Cyclization of 2,2′-Bis(N-methylindolyl) : A Simple Access to Potential Protein Kinase C Inhibito…
2010
A strategy is described for the synthesis of functionalized and cyclized 2,2′-bisindolyl derivatives related to several basic systems of natural products. The starting 2,2′-bis(N-methylindolyl) (8) reacts with a variety of electrophiles and electrophilic dienophiles to furnish the novel, functionalized and cyclized bisindolyl derivatives 9–16. In addition, some reactivity and structural aspects are discussed; an X-ray crystallographic analysis of the 2,2′-bisindolyl 8 provided valuable information for the conformational analyses.
First Reactions of 2,2′-Bisindolyls with Electrophilic Azo Compounds and Diethyl Mesoxalate
1992
Conformations and some electronic properties of the 2,2′-bisindolyls 6 were calculated for the prediction of probable Diels-Alder reactivity, in analogy to previous work on 2-vinylindoles. First reactions with dienophiles revealed that compounds 6 did not participate in [4 + 2]cycloadditions but rather underwent simple electrophilic substitutions at the enamine function with, above all, some heterodienophiles. Erste Reaktionen von 2,2′-Bisindolylen mit elektrophilen Azoverbindungen und Diethylmesoxalat Zur Vorhersage moglicher Diels-Alder-Reaktionen an 2,2′-Bisindolylen 6 werden Berechnungen zur Konformation und uber elektronische Eigenschaften durchgefuhrt. Die erstmals durchgefuhrten Reak…
Asymmetric Homoaldol Reactions with Cyclohex-2-enylN,N-Diisopropylcarbamate: Kinetic Resolution, Elucidation of the Stereochemical Course and Applica…
2007
Enantio-enriched cyclohex-2-enyl N,N-diisopropylcarbamate (5) is stereospecifically deprotonated by sec-butyllithium/(–)-sparteine (9) to form the configurationally stable lithium complex 7·9. A kinetic resolution of rac-5 by n-butyllithium/(–)-sparteine (9) yielded (R)-5 with up to 99 % ee. Electrophilic substitution with tin electrophiles proceeds in a anti-SE′ fashion as shown by chemical correlations. The synthesized allylstannanes 10 undergo a highly stereospecific TiCl4-mediated homoaldol reaction with various aldehydes, yielding syn-configured homoaldol products 12. These were transferred into all-cis-configured hexahydroisobenzofuran-4(1H)-ones 22 by BF3·OEt2-mediated reactions with…
A mathematical model to evaluate apparent losses due to meter under-registration in intermittent water distribution networks
2013
Apparent losses consist of water volume drawn from the network, consumed by users but not paid for. Those due to water meter under-registration were evaluated by means of a mathematical model able to analyse the complexity of intermittent supply systems with private tanks. This supply scheme is very common in the Mediterranean area where unexpected water shortage often happens and intermittent water supply is a common practice. In order to analyse such complex systems, a demand model, reproducing the effect of private tanks, and an apparent losses module were developed and coupled with an hydraulic network model based on the Global Gradient Algorithm (GGA). In distribution networks pressure…
Marginal abatement cost of carbon dioxide emissions in the provision of urban drinking water
2021
Abstract Reducing greenhouse gas emissions is a major challenge faced by cities seeking to improve their environmental sustainability. Doing so requires a good understanding of the costs associated with lowering emissions and factors that may influence this cost. This study estimated the marginal abatement cost of reducing both direct and indirect CO2 emissions in the provision of drinking water by several water companies in England and Wales. The results indicated that during the years 2013–2018, the average cost to the English and Welsh water industry to prevent 1 kg of CO2 emissions was 0.264₤ which was equivalent to 61% of the price of the delivered drinking water The results of the Mor…