Cartesian-Spherical Transformation Formalism and the Theoretical Insight into Many-Body Long-Range Forces of the Electrostatic Origin in Multimolecular Systems

1987 ◽  
pp. 299-302 ◽  
Author(s):  
P. Piecuch
Keyword(s):  
Long Range ◽  
Many Body ◽  
Spherical Transformation ◽  
Theoretical Insight ◽  
Insight Into

Theoretical insight into the interplay between lithium and halogen–hydride bonds: An ab initio study

2015 ◽  
Vol 14 (06) ◽  
pp. 1550046 ◽  
Author(s):  
Morteza Vatanparast ◽  
Mohammad Taghi Taghizadeh ◽  
Elahe Parvini
Keyword(s):  
Molecular Electrostatic Potential ◽  
Natural Bond Orbital ◽  
Positive Contribution ◽  
Interaction Energies ◽  
Many Body ◽  
Lithium Bond ◽  
Total Interaction ◽  
Three Body ◽  
Theoretical Insight ◽  
Insight Into

Quantum chemical calculations have been performed to analyze the intermolecular interactions in the ternary NCLi ⋯ NCX ⋯ HMgY complexes ( X = F , Cl , Br ; Y = H , F , Cl , Br , Li ). A cooperative effect is observed between the lithium and halogen–hydride bonds in these complexes. The cooperative energy ranges from -1.81 kJ/mol to -5.21 kJ/mol, -3.59 kJ/mol to -9.86 kJ/mol and -4.77 kJ/mol to -14.27 kJ/mol for X = F , Cl and Br , respectively (at MP2/6-311++G(d,p) level). The geometrical and interaction energies analysis reveal that the lithium bond has a greater enhancing effect on the halogen–hydride bond. The results of many-body analysis indicate that two- and three-body interaction energies have a positive contribution to the total interaction energy. The electronic characteristics of the complexes have been analyzed through molecular electrostatic potential (MEP), atoms in molecules (AIM), electron localization function (ELF) and natural bond orbital (NBO) methodologies.

Theoretical insight into the CdS/FAPbI3 heterostructure: a promising visible-light absorber

2021 ◽  
Author(s):  
Junli Chang ◽  
Liping Jiang ◽  
Guangzhao Wang ◽  
Yuhong Huang ◽  
Hong Chen
Keyword(s):  
Optical Absorption ◽  
Visible Light ◽  
Visible Light Range ◽  
Light Absorber ◽  
Absorption Performance ◽  
Theoretical Insight ◽  
Insight Into

The optical absorption performance of the perovskite FAPbI3 in the visible-light range is significantly improved by constructing a CdS/FAPbI3 heterostructure.

scholarly journals Theoretical Insight into the Reversal of Chemoselectivity in Diels-Alder Reactions of α,β-Unsaturated Aldehydes and Ketones Catalyzed by Brønsted and Lewis Acids

Organics ◽  
2021 ◽  
Vol 2 (1) ◽  
pp. 38-49
Author(s):  
Lakhdar Benhamed ◽  
Sidi Mohamed Mekelleche ◽  
Wafaa Benchouk
Keyword(s):  
Lewis Acids ◽  
Major Product ◽  
Diels Alder ◽  
Unsaturated Ketone ◽  
Unsaturated Aldehydes ◽  
Aldehydes And Ketones ◽  
Theoretical Insight ◽  
Insight Into ◽  
Good Agreement

Experimentally, a reversal of chemoselectivity has been observed in catalyzed Diels–Alder reactions of α,β-unsaturated aldehydes (e.g., (2E)-but-2-enal) and ketones (e.g., 2-hexen-4-one) with cyclopentadiene. Indeed, using the triflimidic Brønsted acid Tf2NH as catalyst, the reaction gave a Diels–Alder adduct derived from α,β-unsaturated ketone as a major product. On the other hand, the use of tris(pentafluorophenyl)borane B(C6F5)3 bulky Lewis acid as catalyst gave mainly the cycloadduct of α,β-unsaturated aldehyde as a major product. Our aim in the present work is to put in evidence the role of the catalyst in the reversal of the chemoselectivity of the catalyzed Diels–Alder reactions of (2E)-but-2-enal and 2-Hexen-4-one with cyclopentadiene. The calculations were performed at the ωB97XD/6-311G(d,p) level of theory and the solvent effects of dichloromethane were taken into account using the PCM solvation model. The obtained results are in good agreement with experimental outcomes.

Stacking angle dependent multiple excitonic resonances in bilayer tungsten diselenide

Nanophotonics ◽  
2020 ◽  
Vol 9 (12) ◽  
pp. 3881-3887
Author(s):  
Ankit Arora ◽  
Pramoda K. Nayak ◽  
Tejendra Dixit ◽  
Kolla Lakshmi Ganapathi ◽  
Ananth Krishnan ◽  
...  
Keyword(s):  
Chemical Vapour ◽  
Optoelectronic Devices ◽  
Interlayer Coupling ◽  
Higher Order ◽  
Doping Effect ◽  
Many Body ◽  
Si Substrate ◽  
Tungsten Diselenide ◽  
Body Dynamics ◽  
Insight Into

AbstractWe report on multiple excitonic resonances in bilayer tungsten diselenide (BL-WSe2) stacked at different angles and demonstrate the use of the stacking angle to control the occurrence of these excitations. BL-WSe2 with different stacking angles were fabricated by stacking chemical vapour deposited monolayers and analysed using photoluminescence measurements in the temperature range 300–100 K. At reduced temperatures, several excitonic features were observed and the occurrences of these exitonic resonances were found to be stacking angle dependent. Our results indicate that by controlling the stacking angle, it is possible to excite or quench higher order excitations to tune the excitonic flux in optoelectronic devices. We attribute the presence/absence of multiple higher order excitons to the strength of interlayer coupling and doping effect from SiO2/Si substrate. Understanding interlayer excitations will help in engineering excitonic devices and give an insight into the physics of many-body dynamics.

What makes court-referred mediation effective?

2014 ◽  
Vol 25 (1) ◽  
pp. 21-37 ◽  
Author(s):  
Amira Galin
Keyword(s):  
Design Methodology ◽  
Content Type ◽  
Process And Outcome ◽  
Refusal To Participate ◽  
The Impact ◽  
Practical Implications ◽  
Theoretical Insight ◽  
Insight Into ◽  
Low Rate

Purpose – The purpose of this paper is to obtain insight into court-referred mediation in the Israeli Labor Courts, by analyzing its processes and outcomes, as a function of tactics used by both the disputants and the mediator. Design/methodology/approach – Observation of 103 court-referred mediations, for each of which a detailed process and outcome were documented. Data on disputants' refusal to participate in the mediation was also collected. At the end of each mediation case, disputants were given a questionnaire in which they expressed their satisfaction with the outcome and their evaluation of the mediator's contribution. Findings – A low rate of refusal to participate in court-referred mediation was found. Also, the higher the ratio of soft tactics to pressure tactics employed (by all parties involved) during the process, the higher the rate of agreements. Mediators use significantly more soft tactics than disputants, and are more active in using tactics. The two significant variables that predict the mediation's agreement are the ratio between soft tactics to pressure tactics used by all parties, and mediator contribution to the process. Practical implications – The significant role of soft tactics in the process, outcome, and satisfaction of court-referred mediation may serve as a guideline for disputants and mediators. Originality/value – This unique research, which examines the impact of tactics on court-referred mediation, may provide added and significant theoretical insight into its process and outcome, as well as a better understanding of other “hybrid” (compulsory at the beginning, voluntary at the end) mediations.

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