Theoretical insight into the photophysical properties of six phosphorescent heteroleptic iridium(III) complexes with different monodentate ligands

Polyhedron ◽  
2019 ◽  
Vol 157 ◽  
pp. 131-135
Author(s):  
Xiaohong Shang ◽  
Deming Han ◽  
Lihui Zhao
Keyword(s):  
Photophysical Properties ◽  
Monodentate Ligands ◽  
Theoretical Insight ◽  
Insight Into

scholarly journals Theoretical insight into the photophysical properties of six heteroleptic Ir(iii) phosphorescent complexes bearing ppy-type ligands

2019 ◽  
Vol 18 (11) ◽  
pp. 2766-2772 ◽  
Author(s):  
Deming Han ◽  
Lihui Zhao ◽  
Xuerong Han
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Photophysical Properties ◽  
Time Dependent ◽  
Functional Theory ◽  
Theoretical Insight ◽  
Insight Into ◽  
Dependent Density

By using density functional theory and time-dependent density functional theory, the geometrical, electronic and photophysical properties of six complexes with two ppy-type ligands and one acetylacetone anion around the Ir center have been explored.

Theoretical Insight into the Origin of Large Stokes Shift and Photophysical Properties of Anilido-Pyridine Boron Difluoride Dyes

ChemPhysChem ◽  
2012 ◽  
Vol 13 (16) ◽  
pp. 3714-3722 ◽  
Author(s):  
Jun-Ling Jin ◽  
Hai-Bin Li ◽  
Yun Geng ◽  
Yong Wu ◽  
Yu-Ai Duan ◽  
...  
Keyword(s):  
Photophysical Properties ◽  
Stokes Shift ◽  
Large Stokes Shift ◽  
Boron Difluoride ◽  
Theoretical Insight ◽  
Insight Into

Theoretical insight into the photophysical properties of long-lifetime Ir(iii) and Rh(iii) complexes for two-photon photodynamic therapy

2019 ◽  
Vol 21 (16) ◽  
pp. 8394-8401 ◽  
Author(s):  
Xue Yin ◽  
Xiao-Yong Lai ◽  
Xin Wang ◽  
Ying-Tao Liu
Keyword(s):  
Photodynamic Therapy ◽  
Photophysical Properties ◽  
Deep Penetration ◽  
Two Photon ◽  
Minimal Damage ◽  
Long Lifetime ◽  
Theoretical Insight ◽  
Insight Into

Two-photon photodynamic therapy (TP-PDT) plays crucial roles in curing tumors because it involves deep penetration of drugs into the tissue and has minimal damage to the surrounding cells.

scholarly journals Theoretical insight into the photophysical properties of five phosphorescent heteroleptic iridium(iii) complexes bearing oxadiazol-substituted amide ligands

2019 ◽  
Vol 18 (5) ◽  
pp. 1075-1080 ◽  
Author(s):  
Xiaohong Shang ◽  
Deming Han ◽  
Lihui Zhao ◽  
Leijiao Li ◽  
Shuhui Lv
Keyword(s):  
Photophysical Properties ◽  
Structure Property ◽  
Structure Property Relationships ◽  
Amide Ligands ◽  
Theoretical Insight ◽  
Insight Into

A DFT/TDDFT study on the photophysical properties of five heteroleptic iridium(iii) complexes have been performed to obtain a better understanding of structure–property relationships.

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.

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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