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A Theoretical Study of the Diels-Alder Reaction between 3-nitrofuran and Different Dienes Developed in Ionic Liquids
(ScienceDomain international, 2016-07)
In this study the reactivity of 3-nitrofuran acting as electrophile in their reactions with different dienes, was analyzed in theoretical form. Specifically, the mechanism of each DA reaction was explored. Moreover, ...
Instability, political regimes and economic growth: A theoretical framework
(John Wiley & Sons Inc., 2021-11-25)
This paper models the influence of political instability on long-term economic growth. We consider three political systems associated to real-world political systems of increasing participation in policy-making. For each ...
A Theoretical Framework for Integrated STEM Education
(Springer, 2021-08)
For several decades there has been a broad consensus on the need to promote scientific literacy and, ultimately, to promote the full development of student competency from an early age. However, many of the results recorded ...
An experimental and theoretical study of the molecular structure and vibrational spectra of iodotrimethylsilane (SiIMe3)
(Royal Society of Chemistry, 2006-11)
The gas-phase molecular structure of iodotrimethylsilane (ITMS) has been determined from electron diffraction data. Infrared and Raman spectra have been completely assigned. The experimental work is supported by ab initio ...
Theoretical study of the Borono–Mannich reaction with Pinacol Allenylboronate
(American Chemical Society, 2020-05-04)
A DFT study of the mechanism of the Borono-Mannich reaction using benzylamine and piperidine as representative examples of primary and secondary amines with pinacol allenylboronate is presented. The study shows that both ...
Theoretical investigation of the Diels-Alder reactions of unsaturated boronates
(Royal Society of Chemistry, 2013-04)
The Diels-Alder reactions of simple unsaturated boronates have been investigated using computational methods and the results were compared with those for the analogue dihalo- and dialkylboranes. Our results indicate that ...
Experimental and theoretical study of the reactions of O(3P) with 3-chloropropene and 2-chloropropene between 298 and 359 K
(Elsevier Science, 2009-11)
The temperature dependences of the rate coefficients of the gas-phase reactions of O(3P) atoms with CH2{double bond, long}CHCH2Cl and CH2{double bond, long}CClCH3 were studied in the range 298-359 K, using the discharge ...
Theory of square-wave voltammetry for the analysis of a CE reaction mechanism complicated by the adsorption of the reactant
(Elsevier Science SA, 2019-11)
This manuscript presents a theoretical work about an electrode process preceded by a chemical reaction involving adsorbed species and where both reactions can present any degree of reversibility. The electrode reaction ...
Theoretical models to predict the inhibitory effect of ligands of sphingosine kinase 1 using QTAIM calculations and hydrogen bond dynamic propensity analysis
(Springer, 2018-07)
We report here the results of two theoretical models to predict the inhibitory effect of inhibitors of sphingosine kinase 1 that stand on different computational basis. The active site of SphK1 is a complex system and the ...
Dynamic seismic signatures of saturated porous rocks containing two orthogonal sets of fractures: Theory versus numerical simulations
(Oxford University Press, 2018-05)
The dispersion and attenuation of seismicwaves are potentially important attributes for the noninvasive detection and characterization of fracture networks. A primary mechanism for these phenomena is wave-induced fluid ...