MNDO conformations of chloromethyloxirane and solvent effect

1982 ◽  
Vol 47 (12) ◽  
pp. 3199-3205 ◽  
Author(s):  
Igor Tvaroška
Keyword(s):  
Experimental Data ◽  
Solvation Energy ◽  
Point Of View ◽  
Molecular Characteristics ◽  
Single Bond ◽  
Chloromethyl Group ◽  
The Third ◽  
Gauche Effect ◽  
The Individual ◽  
Semi Empirical

Structure of chloromethyloxirane during rotation around the C-C single bond connecting oxirane ring and chloromethyl group has been studied theoretically in twelve solvents. Molecular characteristics and energy of the isolated molecule have been calculated by the semi-empirical MNDO method of molecular orbitals. The MNDO calculation predicts the existence of only two synclinal conformers G-1 and G-2, more stable being the less polar G-2, μ = 2.39 . 10-30 mC. However, the calculation carried out for dilute solutions including the solvation energy by the method of continuum reveals the presence of the third, antiperiplanar conformer T, μ = 9.26 . 10-30 mC. Populations of the individual conformers depend considerably on solvent, the most stable in ethanol being G-1, μ = 11.06 . 10-30 mC. The results obtained are compared with experimental data and also discussed from the point of view of the gauche effect.

Structure électronique de dérivés sulfures. XI. Thiétanne et dérivés

1975 ◽  
Vol 53 (8) ◽  
pp. 1224-1236 ◽  
Author(s):  
Claude Guimon ◽  
Daniel Liotard ◽  
Geneviève Pfister-Guillouzo
Keyword(s):  
Experimental Data ◽  
Potential Energy ◽  
Total Potential Energy ◽  
Geometric Parameters ◽  
The Third ◽  
Total Potential ◽  
Partial Energy ◽  
Chloro Derivatives ◽  
Semi Empirical ◽  
Structure Electronique

The conformations of thietane, thietane sulfoxide, and their 3-chloro derivatives were obtained theoretically by minimization of the energy with respect to geometric parameters using the semi-empirical CNDO/2 method extended to the third period. The results agree well with known experimental data. The respective stabilities of the different conformers are explained by partial energy results obtained by a bicentric partition of the total potential energy of the molecules. [Journal translation]

scholarly journals Niedom. Przekraczenie idei domu rodzinnego w mieszkaniu migracyjnym

2014 ◽  
pp. 541-665
Author(s):  
Magdalena Łukasiuk ◽  
Keyword(s):  
Young People ◽  
Point Of View ◽  
Future Generations ◽  
History Teaching ◽  
Memory Space ◽  
The Third ◽  
The Past ◽  
The Holocaust ◽  
Historical Education ◽  
The Individual

How is the memory of the Holocaust and Auschwitz seen today among young Poles and Germans, is it different from that of the past? What are the differences in the memory space and education about the Holocaust between the two countries, and what do they have in common? The article is based on three pillars, and what served as foundations for them was a survey conducted with Polish and German youth in late April and May 2013, immediately after their visit to the Auschwitz-Birkenau. The first part concerns the individual and family memory of young people from Poland and Germany, who came to the Memorial and Museum of Auschwitz-Birkenau (MMA-B); there are also issues related to the intergenerational transmission of war fate of the relatives. The second pillar takes on teaching about the Holocaust at school and the evaluation of historical education from the student’s point of view. There are presented the opinions of many historians, teachers and educators struggling with the effects of the reform of history teaching. The third and most extensive part of the article presents the issues related to historical education in the memorial site and young people confronting their past experience, knowledge, notions with the authenticity of MMA-B. Fundamental questions has been raised about the sense of maintaining authenticity of the memorial site and the reason that makes the memory of the Holocaust such an important task for future generations.

Concept and Essence of Conflict as a Social Phenomena

2020 ◽  
pp. 26-33
Author(s):  
D. M. Shakirova
Keyword(s):  
Social Relations ◽  
Point Of View ◽  
Social Phenomenon ◽  
Social Phenomena ◽  
Methodological Basis ◽  
The Third ◽  
Social Tensions ◽  
Structural Imbalance ◽  
The Individual ◽  
Constituent Elements

The article considers the conflict from the point of view of a social phenomenon, as a result of which the main approaches to the study of this category were identified. According to one of them, the conflict is based on the opposition of certain interests, goals, aspirations of the individual. The second approach puts into conflict a contradiction, in connection with which it is the result of its aggravation and actualization. In the third approach, conflict is a type of structural imbalance and is characterized by the impossibility of a system or social relations remaining in the same form. Another approach at the heart of the conflict addresses social tensions of dual significance. The structure of the conflict itself (the object, the subjects of the conflict, etc.), as well as the content of its constituent elements, are studied in detail. Dismantled and disclosed the environment in which the conflict takes place. In general, the article is of an overview nature and can be useful as a theoretical and methodological basis for the study of conflict in various organizations, institutions, etc.

Do Cooperators Exit More Readily than Defectors?

1984 ◽  
Vol 78 (1) ◽  
pp. 147-162 ◽  
Author(s):  
John M. Orbell ◽  
Peregrine Schwartz-Shea ◽  
Randy T. Simmons
Keyword(s):  
Experimental Data ◽  
Binary Choice ◽  
Personal Interest ◽  
Ethical Considerations ◽  
The Third ◽  
Prisoners Dilemma ◽  
Original Group ◽  
Exit Option ◽  
Decision To Stay ◽  
The Individual

Standard prisoners' dilemma games offer players the binary choice between cooperating and defecting, but in a related game there is the third possibility of leaving the game altogether. We conceptualize exiting as taking the individual beyond the reach of externalities generated in the original group, and on that basis—together with the assumption of self-interested (dollar-maximizing) behavior on the part of all players—we derive the prediction that the exit option will drain the community or group more of cooperators than of defectors.But experimental data do not support this prediction; cooperators do not leave more frequently than defectors and, in fact, there is evidence that defectors are more prone to leave than cooperators. We consider and reject the possibility that this failure of prediction results from the (admitted) greater optimism of cooperators about the incidence of cooperation “here,” and present data supporting the hypothesis that cooperators often stay when their personal interest is with exiting because of the same ethical or group-regarding impulse that (presumably) led them to cooperate in the first place. Cooperation can be produced for a group or community either by inducing people to cooperate or by inducing those who are going to cooperate to stay in the game, and ethical considerations seem to underlie the decision to stay as well as the decision to cooperate while staying.

A Turning-Point in Political Thought

2019 ◽  
Vol 25 (1-3) ◽  
pp. 292-320
Author(s):  
Isaiah Berlin
Keyword(s):  
Sixteenth Century ◽  
Political Thought ◽  
Turning Point ◽  
Fourth Century ◽  
Point Of View ◽  
Human Beings ◽  
Distinctive Character ◽  
The Third ◽  
Fourth Century Bce ◽  
The Individual

Berlin discerns three great crises in Western political thought, each challenging one of its three primary tenets. The three tenets are (1) that questions about correct human actions are answerable, whether the answers are yet known or not; (2) that the answers to those questions, insofar as they are true, cannot contradict each other; and (3) that human beings have a distinctive character, which is essentially social. Each of these tenets has been attacked, the first by the German Romantics of the late eighteenth century, the second by Machiavelli in sixteenth-century Florence, and the third by the Epicureans and Stoics in the late fourth-century BCE. Berlin’s extended examination of this third case demonstrates both how firmly established was the idea that human beings found meaning only in relation to others in the polis and how great and sudden was the transition toward focus on the individual fostered by the Cynics, Epicureans, and Stoics. The suddenness and irruptive nature of this transition cannot be satisfactorily understood as a reflection of political changes alone, but its deeper roots are obscured by the dominance of Plato, Aristotle, and others who subscribed to the polis-centered point of view and regarded possible precursors of the transition as their philosophical opponents.

scholarly journals LQAC-4: Fourth release of the Large Quasar Astrometric Catalogue

2018 ◽  
Vol 614 ◽  
pp. A140 ◽  
Author(s):  
C. Gattano ◽  
A. H. Andrei ◽  
B. Coelho ◽  
J. Souchay ◽  
C. Barache ◽  
...  
Keyword(s):  
Proper Motion ◽  
A Priori ◽  
Point Of View ◽  
Additional Information ◽  
The Third ◽  
Complete Catalogue ◽  
Absolute Magnitudes ◽  
Celestial Sphere ◽  
The Individual ◽  
Cross Match

Context. From an astrometric point of view, quasars constitute the best and almost ideal reference objects in the celestial sphere, with a priori no significant proper motion. Since the third release of the Large Quasar Astrometric Catalogue (LQAC-3), a large number of quasars have been discovered, in particular those coming from the DR12Q release of the SDSS. Moreover, for cross-matched objects, we have taken advantage of the very accurate determinations of the quasars identified within the recent Gaia DR1 catalogue. Aims. Following the same procedure as in the three previous releases of the LQAC, our aim is to compile the large majority of all the quasars recorded so far. Our goal is to record their best coordinates and substantial information concerning their physical properties such as the redshift as well as multi-bands apparent and absolute magnitudes. Emphasis is given to the results of the cross-matches with the Gaia DR1 catalogue. Methods. New quasars coming from the DR12Q release were cross-matched with the precedent LQAC-3 compilation with a 1′′ search radius, in order to add the objects without counterpart to the LQAC-4 compilation. A similar cross-match was done with Gaia DR1 to identify the known quasars detected by Gaia. This enables one to improve significantly the positioning of these objects, and in parallel to study the astrometric performance of the individual catalogues of the LQAC-4 compilation. Finally, a new method was used to determine absolute magnitudes. Results. Our final catalogue, called LQAC-4, contains 443 725 objects. This is roughly 37.82% more than the number of objects recorded in the LQAC-3. Among them, 249 071 were found in common with the Gaia DR1, with a 1′′ search radius. That corresponds to 56.13% of the whole population in the compilation. Conclusions. The LQAC-4 delivers to the astronomical community a nearly complete catalogue of spectroscopically confirmed quasars (including a small proportion of compact AGNs), with the aim of giving their best equatorial coordinates with respect to the ICRF2 and with exhaustive additional information. For more than 50% of the sample, these coordinates come from the very recent Gaia DR1.

An INDO investigation of the bonding modes occurring in five-membered heterocyclic thiones

1986 ◽  
Vol 64 (11) ◽  
pp. 2225-2228
Author(s):  
George Kapsomenos ◽  
Pericles Akrivos
Keyword(s):  
Experimental Data ◽  
Metal Ions ◽  
Point Of View ◽  
Theoretical Point ◽  
Simultaneous Presence ◽  
Indo Method ◽  
Heterocyclic Thiones ◽  
Ph Dependent ◽  
Semi Empirical ◽  
Made In

A group of five-membered heterocyclic thioketo-compounds is studied by using results derived from the semi-empirical INDO method. The interest of these compounds from a theoretical point of view is the simultaneous presence of both sulfur and nitrogen in active positions so that a diversity of bonding schemes with metal ions could be encountered. The prediction of these coordination aspects are here explained quite satisfactorily by means of the computed HOMO eigenvalues of the ligands and by application of the energy-based HSAB criterion. This criterion is applied in cases where the coordination is not strongly pH dependent and the appropriate ligand form is considered. The straightforward derivation of the conclusions allows predictions of the bonding subtleties to be made in cases where experimental data are lacking or insufficient for clear conclusions.

Kinetic scheme of oscillation reaction of three and four particles

1986 ◽  
Vol 51 (3) ◽  
pp. 479-492
Author(s):  
Antonín Tockstein
Keyword(s):  
Experimental Data ◽  
Limit Cycle ◽  
Stationary Point ◽  
Rate Constants ◽  
Relative Stability ◽  
Kinetic Scheme ◽  
Point Of View ◽  
The Other ◽  
Oscillation Reaction ◽  
The Individual

The paper deals with four schemes, each of three out of the particles X, A, Y, C, consisting of two coupled autocatalytic blocks of the type Q→X→A→Y→C. The schemes showing relative stability of the Y particle or its dimer can exhibit a limit cycle, the other have always a stable stationary point. The scheme of four particles X, A, Y, C or dimers of particles X, Y can exhibit an unstable stationary point with the limit cycle. For the individual cases conditions were derived for the rate constants sufficient for formation of the limit cycle, and they are discussed from the point of view of available experimental data on the reaction of bromate with phenol and aniline.

Combining Values

2002 ◽  
Vol 7 (2) ◽  
pp. 1-4, 12 ◽  
Author(s):  
Christopher R. Brigham
Keyword(s):  
Lower Extremity ◽  
Upper Extremity ◽  
Evaluation Method ◽  
Proximal Phalanx ◽  
Common Error ◽  
The Third ◽  
Whole Person ◽  
Impairment Ratings ◽  
Upper Extremity Impairment ◽  
The Individual

Abstract To account for the effects of multiple impairments, evaluating physicians must provide a summary value that combines multiple impairments so the whole person impairment is equal to or less than the sum of all the individual impairment values. A common error is to add values that should be combined and typically results in an inflated rating. The Combined Values Chart in the AMA Guides to the Evaluation of Permanent Impairment, Fifth Edition, includes instructions that guide physicians about combining impairment ratings. For example, impairment values within a region generally are combined and converted to a whole person permanent impairment before combination with the results from other regions (exceptions include certain impairments of the spine and extremities). When they combine three or more values, physicians should select and combine the two lowest values; this value is combined with the third value to yield the total value. Upper extremity impairment ratings are combined based on the principle that a second and each succeeding impairment applies not to the whole unit (eg, whole finger) but only to the part that remains (eg, proximal phalanx). Physicians who combine lower extremity impairments usually use only one evaluation method, but, if more than one method is used, the physician should use the Combined Values Chart.

УКРАЇНОЗНАВЧИЙ ОСВІТНІЙ ЧИННИК В УМОВАХ СУЧАСНОЇ УКРАЇНСЬКОЇ МАСОВОЇ КУЛЬТУРИ

2019 ◽  
pp. 22-29
Author(s):  
Н. В. Фрадкіна
Keyword(s):  
Mass Culture ◽  
Personal Development ◽  
Negative Impact ◽  
Educational Process ◽  
Point Of View ◽  
Character Trait ◽  
Main Task ◽  
Leading Role ◽  
The Individual

The purpose and tasks of the work are to analyze the contemporary Ukrainian mass culture in terms of its value and humanistic components, as well as the importance of cultural studies and Ukrainian studies in educational disciplines for the formation of a holistic worldview of modern youth.Analysis of research and publications. Scientists repeatedly turned to the problems of the role of spirituality in the formation of society and its culture. This problem is highlighted in the publications by O. Losev, V. Lytvyn, D. Likhachev, S. Avierintsev, M. Zakovych, I. Stepanenko and E. Kostyshyn.Experts see the main negative impact of mass culture on the quality approach, which determines mass culture through the market, because mass culture, from our point of view, is everything that is sold and used in mass demand.One of the most interesting studies on this issue was the work by the representatives of Frankfurt School M. Horkheimer and T. Adorno «Dialectics of Enlightenment» (1947), devoted to a detailed analysis of mass culture. Propaganda at all socio-cultural levels in the form is similar in both totalitarian and democratic countries. It is connected, according to the authors, with the direction of European enlightenment. The tendency to unify people is a manifestation of the influence of mass culture, from cinema to pop. Mass culture is a phenomenon whose existence is associated with commerce (accumulation in any form – this is the main feature of education), in general, the fact that it exists in this form is related to the direction of the history of civilization.Modern mass culture, with its externally attractive and easily assimilated ideas and symbols, appealing to the trends of modern fashion, becomes a standard of prestigious consumption, does not require intense reflection, allows you to relax, distract, not teach, but entertains, preaches hedonism as the main spiritual value. And as a consequence, there are socio-cultural risks: an active rejection of other people, which leads to the formation of indifference; cruelty as a character trait; increase of violent and mercenary crime; increase in the number of alcohol and drug addicts; anti-patriotism; indifference to the values of the family and as a result of social orphanhood and prostitution.Conclusions, perspectives of research. Thus, we can conclude that modern Ukrainian education is predominantly formed by the values of mass culture. Namely, according to the «Dialectic» by Horkheimer and Adorno, «semi-enlightenment becomes an objective spirit» of our modern society.It is concluded that only high-quality education can create the opposite of the onset of mass culture and the destruction of spirituality in our society. It is proved that only by realizing the importance of cultivating disciplines in the educational process and the spiritual upbringing of the nation, through educational reforms, humanitarian knowledge will gradually return to student audiences.Formation of youth occurs under the influence of social environment, culture, education and self-education. The optimal combination of these factors determines both the process of socialization itself and how successful it will be. In this context, one can see the leading role of education and upbringing. It turns out that the main task of modern education is to spread its influence on the development of spiritual culture of the individual, which eventually becomes a solid foundation for the formation of the individual. Such a subject requires both philosophical and humanitarian approaches in further integrated interdisciplinary research, since the availability of such research will provide the theoretical foundation for truly modern educational and personal development.

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