Benzotriazolium ylides: Experimental and theoretical study on the tautomeric equilibrium of monosubstituted benzotriazolium ylides

2003 ◽  
Vol 81 (5) ◽  
pp. 350-356 ◽  
Author(s):  
Neculai Doru Miron ◽  
Patrice Woisel ◽  
Georgiana G Surpateanu ◽  
Gérard Vergoten ◽  
Ludovic Depature ◽  
...  
Keyword(s):  
Theoretical Analysis ◽  
Theoretical Study ◽  
Tautomeric Equilibrium ◽  
Semiempirical Calculations ◽  
Dynamic Nmr ◽  
Nmr Analysis ◽  
Tautomeric Forms ◽  
Synthetic Procedure

The biphenacyl benzotriazolium salts 12 give a tautomeric equilibrium 13[Formula: see text]14 in the presence of triethylamine (TEA) or NaOH. The evaluation of this tautomeric equilibrium has been studied using a dynamic NMR analysis and a new synthetic procedure of disubstituted benzotriazolium ylides 15 and 16, which have in their structures a picryl fragment. This study also includes a theoretical analysis on the reactivity of salts 12a–c and the thermodynamical stability of tautomeric forms 13 and 14 by AM1 and PM3 procedure methods.Key words: synthesis, salts, ylides, semiempirical calculations, kinetics.

scholarly journals Self-realisation, self-actualisation and self-efficacy concepts theoretical analysis

2021 ◽  
Vol 27 (2) ◽  
pp. 7-15
Author(s):  
Tatyana Petrovna Opekina ◽  
Natalya Sergeevna Shipova
Keyword(s):  
Comparative Analysis ◽  
Theoretical Analysis ◽  
Goal Setting ◽  
Self Efficacy ◽  
Theoretical Study ◽  
The Self ◽  
Social Orientation ◽  
Similarities And Differences ◽  
The Individual ◽  
External Forces

This article presents the results of a theoretical study of self-realisation, self-actualisation and self-efficacy phenomena. The main aspects of understanding and correlating these phenomena in classical and modern Russian and foreign psychology are described. The highlighted concepts related to the phenomenon of self-realisation, both in the field of psychology and pedagogy. The similarities and differences of the self-realisation, self-actualisation, self-efficacy phenomena, as well as their correlation and comparison are presented. A comparative analysis of the studied concepts is given. According to the results of the theoretical analysis, the processes of self-realisation and self-actualisation are based on the inner motivation of a person to grow, develop personality, realise its potential. Both of these processes, due to their subjectivity, are difficult to observe and measure from the outside. We have highlighted the main differences, consisting in a greater awareness and orderliness of the process of self-realisation, as well as its predominantly "social" orientation, while self-actualisation is often associated with the struggle with external forces, the desire for self-realisation is rather approved and supported by the society. The concepts of self-realisation and self-efficacy are united by their inherent representation in the external plane of the life of the individual, as well as awareness, activity, goal-setting, and an orientation towards achieving success. In contrast to self-efficacy, self-release is a process rather than a sustainable phenomenon, and can be expressed both externally and internally through a connection with the value-semantic, motivational spheres of the individual.

A theoretical study of the tautomeric forms of hydrophosphorilic compounds

2000 ◽  
Vol 10 (6) ◽  
pp. 230-231 ◽  
Author(s):  
Viktor M. Mamaev ◽  
Andrew V. Prisyajnuk ◽  
Ludmila S. Logutenko ◽  
Yurii V. Babin
Keyword(s):  
Theoretical Study ◽  
Tautomeric Forms

Interaction of 5-S-cysteinyl-dopamine with graphene oxide: an experimental and theoretical study for the detection of a Parkinson's disease biomarker

2019 ◽  
Vol 43 (40) ◽  
pp. 15861-15870 ◽  
Author(s):  
Isidro Badillo-Ramírez ◽  
Bruno Landeros-Rivera ◽  
Emmanuel de la O-Cuevas ◽  
Rubicelia Vargas ◽  
Jorge Garza ◽  
...  
Keyword(s):  
Parkinson’S Disease ◽  
Raman Spectroscopy ◽  
Parkinson's Disease ◽  
Graphene Oxide ◽  
Theoretical Analysis ◽  
Theoretical Study ◽  
Disease Biomarker

Spectroscopic and theoretical analysis in the adsorption of 5-S-Cys-DA over GO for the development of platform biosensors with Raman spectroscopy.

scholarly journals Gas-phase reactivity of CH3OH toward OH at interstellar temperatures (11.7–177.5 K): experimental and theoretical study

2019 ◽  
Vol 21 (13) ◽  
pp. 6942-6957 ◽  
Author(s):  
Antonio J. Ocaña ◽  
Sergio Blázquez ◽  
Alexey Potapov ◽  
Bernabé Ballesteros ◽  
André Canosa ◽  
...  
Keyword(s):  
Reaction Mechanism ◽  
Theoretical Analysis ◽  
Gas Phase ◽  
Kinetic Data ◽  
Theoretical Study ◽  
Product Distributions

New kinetic data and product distributions have been obtained using the experimental CRESU technique combined with a theoretical analysis of the reaction mechanism. The astrophysical implications of fast CH3O and CH2OH formation are discussed.

Infrared spectra of tautomers and rotamers of 9-methylguanine. An experimental and theoretical study

1991 ◽  
Vol 69 (11) ◽  
pp. 1705-1720 ◽  
Author(s):  
K. Szczepaniak ◽  
M. Szczesniak ◽  
W. Szajda ◽  
W. B. Person ◽  
J. Leszczynski
Keyword(s):  
Absorption Spectrum ◽  
Ab Initio ◽  
Infrared Spectra ◽  
Electronic Absorption ◽  
Ab Initio Calculation ◽  
Theoretical Study ◽  
Free Energies ◽  
Argon Matrix ◽  
Tautomeric Forms ◽  
Infrared Studies

Both amino-oxo and amino-hydroxy tautomeric forms of 9-methylguanine have been identified in approximately equal abundance in. infrared studies of these molecules isolated in the hydrophobic environment of an argon matrix at 12 K. The amino-hydroxy tautomer occurs in two different rotamers correlated with the rotation of the OH group. The ratio of concentrations of the two rotamers is sensitive to UV irradiation, and this ratio then relaxes to an equilibrium value after irradiation is stopped. This sensitivity allows us to separate the experimental spectra related to the oxo tautomer and to each of the rotamers of the hydroxy tautomer. The relative concentrations of the amino-oxo and amino-hydroxy tautomers ([a-o]/[a-h] = K(o-h) = 1.0 ± 0.3) and of the two rotamers (K(h1-h2) = 0.31 ± 0.10 in an argon matrix at 12 K and about 30 ± 15 in the vapor at 470 K) are estimated from the observed relative infrared absorbances. From these relative concentrations the differences between the free energies of the tautomers (ΔG470 (o-h) = 0 ± 0.5 kJ mol−1) and of the two rotamers (ΔG(h1-h2) = 0.12 ± 0.03 kJ mol−1 in the argon matrix at 12 K and ΔG470 between +2 and −13 kJ mol−1 in the vapor at 470 K) have been estimated. The electronic absorption spectrum of 9-methylguanine isolated in the argon matrix at 12 K and the effect of brief ultraviolet irradiation on it have also been studied. In an effort to interpret the experimental results, ab initio calculations of the infrared spectra have been made for 9-methylguanine at the 3-21G//3-21G level. Comparison with the experimental spectra is of some help with the assignment of the infrared spectra for the different tautomers. Key words: 9-methylguanine, tautomerism, infrared and ultraviolet spectra, matrix isolation, ab initio calculation.

scholarly journals Theoretical Study and Optimization of the Biochemical Reaction Process by Means of Feedback Control Strategy

2013 ◽  
Vol 2013 ◽  
pp. 1-13 ◽  
Author(s):  
Kaibiao Sun ◽  
Andrzej Kasperski ◽  
Yuan Tian
Keyword(s):  
Mathematical Model ◽  
Feedback Control ◽  
Theoretical Analysis ◽  
Numerical Simulations ◽  
Control Strategy ◽  
Theoretical Study ◽  
Biomass Productivity ◽  
Reaction Process ◽  
Biochemical Reaction ◽  
Feedback Control Strategy

The aim of this work is to present a theoretical analysis and optimization of a biochemical reaction process by means of feedback control strategy. To begin with, a mathematical model of the biochemical reaction process with feedback control is formulated. Then, based on the formulated model, the analysis of system's dynamics is presented. The optimization of the bioprocess is carried out, in order to achieve maximal biomass productivity. It is shown that during the optimization, the bioprocess with impulse effects loses the possibility of synchronization and strives for a simple continuous bioprocess. The analytical results presented in the work are validated by numerical simulations for the Tessier kinetics model.

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