scholarly journals Influence of the Nucleophilic Ligand on the Reactivity of Carbonyl Rhenium(I) Complexes towards Methyl Propiolate: A Computational Chemistry Perspective

Molecules ◽  
2020 ◽  
Vol 25 (18) ◽  
pp. 4134
Author(s):  
Daniel Álvarez ◽  
Elena López-Castro ◽  
Arturo Guerrero ◽  
Lucía Riera ◽  
Julio Pérez ◽  
...  
Keyword(s):  
Computational Chemistry ◽  
Aromatic Ring ◽  
Theoretical Study ◽  
Methyl Substituent ◽  
Carbonyl Ligand ◽  
Amido Ligands ◽  
Bipy Ligand ◽  
Coupling Product ◽  
Methyl Propiolate ◽  
The One

A comparative theoretical study on the reactivity of the complexes [ReY(CO)3(bipy)] (Y = NH2, NHMe, NHpTol, OH, OMe, OPh, PH2, PHMe, PMe2, PHPh, PPh2, PMePh, SH, SMe, SPh; bipy = 2,2′-bipyridine) towards methyl propiolate was carried out to analyze the influence of both the heteroatom (N, O, P, S) and the alkyl and/or aryl substituents of the Y ligand on the nature of the product obtained. The methyl substituent tends to accelerate the reactions. However, an aromatic ring bonded to N and O makes the reaction more difficult, whereas its linkage to P and S favour it. On the whole, ligands with O and S heteroatoms seem to disfavour these processes more than ligands with N and P heteroatoms, respectively. Phosphido and thiolato ligands tend to yield a coupling product with the bipy ligand, which is not the general case for hydroxo, alcoxo or amido ligands. When the Y ligand has an O/N and an H atom the most likely product is the one containing a coupling with the carbonyl ligand, which is not always obtained when Y contains P/S. Only for OMe and OPh, the product resulting from formal insertion into the Re-Y bond is the preferred.

Theoretical Study on Ru2+, Cu+, and Fe2+ Complexes Toward the Application in Dye Sensitized Solar Cell

2014 ◽  
Vol 137 (2) ◽  
Author(s):  
Nguyen Ngoc Ha ◽  
Mai Anh Tuan ◽  
Dang Xuan Thu ◽  
Luong T. Thu Thuy
Keyword(s):  
Solar Cell ◽  
Theoretical Study ◽  
Organic Ligand ◽  
Absorption Capacity ◽  
Photon Absorption ◽  
Dye Sensitized Solar Cell ◽  
Dye Sensitized ◽  
Calculation Results ◽  
The One ◽  
Electron Attraction

This paper reports the application of the Ru2+, Cu+, and Fe2+ complexes in form of RuL2(SCN)2, CuL2(SCN)2− for dye-sensitized solar cell (DSSC) development. The calculation results, given by quantum chemistry, demonstrated that the complex containing copper is more suitable than the one containing iron. The modification of Cu(I) complex by using various numbers of ligands enhanced photon absorption capacity as well as the absorption range. The addition of an organic ligand such as an electron attraction group to the benzene ring gave a better result as compared to the inorganic ones. Based on the analysis conducted, CuM2(SCN)2− is considered as potential material for N3 replacement.

ON THE TEMPERATURE DEPENDENCE OF PARAMAGNETIC RESONANCE IN THE CASE OF THE ISING MODEL

1961 ◽  
Vol 39 (12) ◽  
pp. 1733-1737 ◽  
Author(s):  
Y. Y. Lee
Keyword(s):  
Ising Model ◽  
Temperature Dependence ◽  
Approximation Method ◽  
Line Shape ◽  
Theoretical Study ◽  
Shape Function ◽  
Paramagnetic Resonance ◽  
One Dimensional ◽  
The One ◽  
Line Shape Function

The adequacy of the approximation method used by McMillan and Opechowski in their theoretical study of the temperature dependence of the paramagnetic resonance line shape function is very difficult to ascertain for the case of a typical paramagnetic crystal. For this reason the approximation method has been investigated for the very simple case of the one-dimensional Ising model. Exact expressions for the line shape function of the model are compared with expressions obtained by the approximation method mentioned above. The agreement between the two expressions is found to be very good in general, and extremely good at very low temperatures.

The Formation of Stratified Combustible Mixtures in Closed Tubes by Molecular and Convective Diffusions

1985 ◽  
Vol 107 (3) ◽  
pp. 348-353 ◽  
Author(s):  
O. Badr
Keyword(s):  
Theoretical Study ◽  
Concentration Profiles ◽  
Dimensional Model ◽  
One Dimensional ◽  
Test Conditions ◽  
Experimental Justification ◽  
The One ◽  
Combustible Mixtures

This paper describes a theoretical study on the formation of stratified combustible mixtures in closed long vertical flame tubes. The concentration profiles of the fuel (methane) in air, just before ignition took place, were predicted using a one-dimensional model involving molecular and convective diffusional processes. Phenomenological and experimental justification of the one-dimensional assumption was given and some of the predicted data were compared with experiment for different test conditions. The model appears to have successfully predicted the concentration profiles in some situations where other models failed.

scholarly journals Synthesis of Aromatic Rings Embedded in Polycyclic Scaffolds by Triyne Cycloaddition: Competition between Carbonylative and Non-Carbonylative Pathways

Molecules ◽  
2019 ◽  
Vol 24 (3) ◽  
pp. 595
Author(s):  
Laura Salacz ◽  
Nicolas Girard ◽  
Jean Suffert ◽  
Gaëlle Blond
Keyword(s):  
Aromatic Ring ◽  
Aromatic Rings ◽  
One Pot ◽  
Polycyclic Compounds ◽  
One Pot Synthesis ◽  
The One

Cycloadditions have emerged as some of the most useful reactions for the formation of polycyclic compounds. The carbonylative cycloaddition of triynes can lead to carbonylative and non-carbonylative competitive pathways, each leading to the formation of an aromatic ring. We report herein the one-pot synthesis of fully- and unsymmetrically-substituted tetracyclic 6,5,7,5-troponic and 6,5,6,5-benzenoid scaffolds using pre-organized triynes showing the competition between these two pathways.

Theoretical Study of the Tautomerism in the One-Electron Oxidized Guanine−Cytosine Base Pair

2010 ◽  
Vol 114 (42) ◽  
pp. 13439-13445 ◽  
Author(s):  
J. P. Cerón-Carrasco ◽  
A. Requena ◽  
E. A. Perpète ◽  
C. Michaux ◽  
D. Jacquemin
Keyword(s):  
Base Pair ◽  
Theoretical Study ◽  
Oxidized Guanine ◽  
The One

Theoretical study of the o-methyl substituent effect in hydrogen bonds

1980 ◽  
Vol 75 (2) ◽  
pp. 350-356 ◽  
Author(s):  
Y.-C. Tse ◽  
M.D. Newton ◽  
L.C. Allen
Keyword(s):  
Hydrogen Bonds ◽  
Substituent Effect ◽  
Theoretical Study ◽  
Methyl Substituent

scholarly journals Solutions of the nonlinear paraxial equation due to laser plasma–interactions

2004 ◽  
Vol 22 (1) ◽  
pp. 69-74 ◽  
Author(s):  
F. OSMAN ◽  
R. BEECH ◽  
H. HORA
Keyword(s):  
Laser Plasma ◽  
Theoretical Study ◽  
Semiclassical Limit ◽  
General Setting ◽  
One Dimension ◽  
One Dimensional ◽  
Laser Plasma Interactions ◽  
Weak Limits ◽  
The One

This article presents a numerical and theoretical study of the generation and propagation of oscillation in the semiclassical limit ħ → 0 of the nonlinear paraxial equation. In a general setting of both dimension and nonlinearity, the essential differences between the “defocusing” and “focusing” cases are observed. Numerical comparisons of the oscillations are made between the linear (“free”) and the cubic (defocusing and focusing) cases in one dimension. The integrability of the one-dimensional cubic nonlinear paraxial equation is exploited to give a complete global characterization of the weak limits of the oscillations in the defocusing case.

scholarly journals Constructivism in International Relations: from a theory between positivism and postpositivism to the theory of the world state

2019 ◽  
Vol 5 (1) ◽  
pp. 1
Author(s):  
Anwar Mohamed Faraj ◽  
Tara Taha Othman
Keyword(s):  
Cold War ◽  
International Relations ◽  
Theoretical Study ◽  
Cultural Factors ◽  
Economic Factors ◽  
World State ◽  
Historical Processes ◽  
Methodological Problems ◽  
The One ◽  
The Cold War

Constructivism emerged at the end of the Cold War and entered into IR theories debate by criticizing the rationalists (neo-liberal and neo-realist) on the one hand and critics on the other, accusing them of failing to predict and explain the end of the Cold War. While rationalists focus on material and economic factors, constructivists focus on cultural factors, the influence of ideas, norms and identities on the explanation of processes of interest formation, how to define survival and defining mechanisms of international politics, and emphasize that interest and identity interact through socio-historical processes and constitute each other. Thus, constructivism belongs to the fourth debate in the theoretical study of International Relations and it is one of the post-positivist theories, but it attempts to serve as a bridge between the positivist and post-positivist approaches. For example, if post-positivist theories are criticized, because of suffering from providing a realistic alternative versus of the description and explanation offered by rational theories, constructivism tries to overcome this criticism and it is able to provide the research program required to remove the post-positivist dilemma, by providing the practical hypotheses required by the establishment of a theory to describe and explain the reality of international relations. However, constructivism is not immune from criticism, it is accused that it does not offer anything new and exaggerates the understanding of cultural factors such as norms and identities and their impact on the reality of international relations, as well as its epistemological and methodological problems and its internal divisions between modern constructivists and postmodern constructivists.

Theoretical study of CO2 adsorption on Pt

2019 ◽  
Vol 43 (35) ◽  
pp. 13717-13720 ◽  
Author(s):  
Shofu Matsuda ◽  
Tsuyoshi Mukai ◽  
Seishiro Sakurada ◽  
Nozomu Uchida ◽  
Minoru Umeda
Keyword(s):  
Computational Chemistry ◽  
Theoretical Study ◽  
Co2 Adsorption

Computational chemistry reveals that CO2 is spontaneously adsorbed on a Pt(110) crystal in the presence of H2Oads and Hads.

The Creation of Gharib Glossaries: Motives and Differences

2020 ◽  
pp. 8-23
Author(s):  
Boutheina Athamnia
Keyword(s):  
Theoretical Study ◽  
Comparative Method ◽  
Research Process ◽  
The Other ◽  
Other Hand ◽  
The Creation ◽  
The One

The strange words in the glorious Qur’an, called ‘gharib’ words, are one of the most important examples of linguistic and rhetoric Qur’an inimitability. It materializes the very limits of the Arabs to understand some originally Arabic words in the Qur’an. With the increasing of Qur’anic studies on the one hand, and the spreading of Islam into non-Arabic nations on the other hand, the science of gharib appeared, and gave birth to the creation of gharib glossaries, which started from the time of Sahaba, and which still continues to exist so far. This study tackles the following problematic: “What are the motives of gharib glossaries creation? And what are the main differences in their creation? The study assumes that there are some motives for the creation of gharib glossaries, and some differences in their creation. The study adopts a descriptive and comparative method to describe motives and compare differences. The main results of this theoretical study shows that the motives of creating gharib glossaries lie in rooting gharib science, serving and understanding Qur’an, and serving and enriching Arab language, while the differences lie in the method of ordering gharib words, the method of explaining gharib words, the method of entitling gharib glossaries, and the method of creation between gharib and exegesis scholars. The study aims at highlighting the importance and the specificity of gharib science, and thus, showing the importance of gharib glossaries, so as to facilitate the research process therein, and insist on the necessity of concerting efforts to promote their creation. The study gives roots to gharib science, which in turn gave birth to the gharib glossaries creation. It also sums up the differences in their creation which scholars referred only to some of them and in dispersed references.

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