Ni Dithiolenes - A Theoretical Study on Structure-Property Relationships

2013 ◽  
Vol 2013 (27) ◽  
pp. 4839-4850 ◽  
Author(s):  
Aggelos Avramopoulos ◽  
Heribert Reis ◽  
George A. Mousdis ◽  
Manthos G. Papadopoulos
Keyword(s):  
Theoretical Study ◽  
Structure Property ◽  
Structure Property Relationships

scholarly journals Dynamic nature of excited states of donor–acceptor TADF materials for OLEDs: how theory can reveal structure–property relationships

2017 ◽  
Vol 5 (23) ◽  
pp. 5718-5729 ◽  
Author(s):  
Yoann Olivier ◽  
Mónica Moral ◽  
Luca Muccioli ◽  
Juan-Carlos Sancho-García
Keyword(s):  
Excited States ◽  
Theoretical Study ◽  
Light Emission ◽  
Structure Property ◽  
Dynamic Nature ◽  
Structure Property Relationships ◽  
Donor Acceptor ◽  
Torsional Potentials

In a theoretical study, we characterized the nature of the key excited states involved in the TADF process of donor–acceptor compounds and showed that light emission is enhanced by dynamic fluctuations of the donor–acceptor torsion resulting from flat torsional potentials.

scholarly journals Theoretical Study of Cyclic Pyrene Oligomers and Their Resemblance with Cyclic Paraphenylenes: Disclosing Structure–Property Relationships for Cyclic Nanorings

2016 ◽  
Vol 120 (38) ◽  
pp. 22069-22078 ◽  
Author(s):  
M. Moral ◽  
A. Pérez-Guardiola ◽  
E. San-Fabián ◽  
A. J. Pérez-Jiménez ◽  
J. C. Sancho-García
Keyword(s):  
Theoretical Study ◽  
Structure Property ◽  
Structure Property Relationships

On the Structure-Property relationships of (Al3+, Ga3+, In3+)-Doped Spinel Cobalt Ferrite Ceramics: A Combined Experimental and DFT Study

2021 ◽  
Author(s):  
Muhammad Naveed-Ul-Haq ◽  
Shahzad Hussain ◽  
Samira Webers ◽  
Soma Salamon ◽  
Ibtisam Ahmad ◽  
...  
Keyword(s):  
Cobalt Ferrite ◽  
Theoretical Study ◽  
Dft Study ◽  
Structure Property ◽  
Structure Property Relationships

We report a combined experimental and theoretical study of pure and doped cobalt ferrite where 25% of Fe3+ ions were replaced by each Al3+, Ga3+, and In3+ ions i.e., CoFe1.5...

Structure-property relationships of PE/PP sandwiched films

1987 ◽  
Vol 45 ◽  
pp. 454-455
Author(s):  
J. Petermann ◽  
G. Broza ◽  
U. Rieck ◽  
A. Jaballah ◽  
A. Kawaguchi
Keyword(s):  
Mechanical Tests ◽  
Polymer Materials ◽  
Ionic Crystals ◽  
Structure Property ◽  
Polymer Systems ◽  
Structure Property Relationships ◽  
Oriented Films ◽  
Materials Used ◽  
Polymer Laminates ◽  
Heated Glass

Oriented overgrowth of polymer materials onto ionic crystals is well known and recently it was demonstrated that this epitaxial crystallisation can also occur in polymer/polymer systems, under certain conditions. The morphologies and the resulting physical properties of such systems will be presented, especially the influence of epitaxial interfaces on the adhesion of polymer laminates and the mechanical properties of epitaxially crystallized sandwiched layers.Materials used were polyethylene, PE, Lupolen 6021 DX (HDPE) and 1810 D (LDPE) from BASF AG; polypropylene, PP, (PPN) provided by Höchst AG and polybutene-1, PB-1, Vestolen BT from Chemische Werke Hüls. Thin oriented films were prepared according to the method of Petermann and Gohil, by winding up two different polymer films from two separately heated glass-plates simultaneously with the help of a motor driven cylinder. One double layer was used for TEM investigations, while about 1000 sandwiched layers were taken for mechanical tests.

Approaches for TEM imaging of cavitation in toughened nylon

1989 ◽  
Vol 47 ◽  
pp. 352-353
Author(s):  
Barbara A. Wood
Keyword(s):  
Morphological Characteristics ◽  
Structure Property ◽  
Polymer Systems ◽  
Selective Staining ◽  
Structure Property Relationships ◽  
Rubber Toughened ◽  
Shear Yield ◽  
Controversial Topic ◽  
Selection Of ◽  
Diamond Knife

A controversial topic in the study of structure-property relationships of toughened polymer systems is the internal cavitation of toughener particles resulting from damage on impact or tensile deformation.Detailed observations of the influence of morphological characteristics such as particle size distribution on deformation mechanisms such as shear yield and cavitation could provide valuable guidance for selection of processing conditions, but TEM observation of damaged zones presents some experimental difficulties.Previously published TEM images of impact fractured toughened nylon show holes but contrast between matrix and toughener is lacking; other systems investigated have clearly shown cavitated impact modifier particles. In rubber toughened nylon, the physical characteristics of cavitated material differ from undamaged material to the extent that sectioning of heavily damaged regions by cryoultramicrotomy with a diamond knife results in sections of greater than optimum thickness (Figure 1). The detailed morphology is obscured despite selective staining of the rubber phase using the ruthenium trichloride route to ruthenium tetroxide.

Catalyst Halogenation Enables Rapid and Efficient Polymerizations with Visible to Near-Infrared Light

2020 ◽  
Author(s):  
Alex Stafford ◽  
Dowon Ahn ◽  
Emily Raulerson ◽  
Kun-You Chung ◽  
Kaihong Sun ◽  
...  
Keyword(s):  
Near Infrared ◽  
Transient Absorption ◽  
Reaction Times ◽  
Infrared Light ◽  
Structure Property ◽  
Light Emitting ◽  
Structure Property Relationships ◽  
Nir Light ◽  
Light Intensities ◽  
Emission Quenching

Driving rapid polymerizations with visible to near-infrared (NIR) light will enable nascent technologies in the emerging fields of bio- and composite-printing. However, current photopolymerization strategies are limited by long reaction times, high light intensities, and/or large catalyst loadings. Improving efficiency remains elusive without a comprehensive, mechanistic evaluation of photocatalysis to better understand how composition relates to polymerization metrics. With this objective in mind, a series of methine- and aza-bridged boron dipyrromethene (BODIPY) derivatives were synthesized and systematically characterized to elucidate key structure-property relationships that facilitate efficient photopolymerization driven by visible to NIR light. For both BODIPY scaffolds, halogenation was shown as a general method to increase polymerization rate, quantitatively characterized using a custom real-time infrared spectroscopy setup. Furthermore, a combination of steady-state emission quenching experiments, electronic structure calculations, and ultrafast transient absorption revealed that efficient intersystem crossing to the lowest excited triplet state upon halogenation was a key mechanistic step to achieving rapid photopolymerization reactions. Unprecedented polymerization rates were achieved with extremely low light intensities (< 1 mW/cm<sup>2</sup>) and catalyst loadings (< 50 μM), exemplified by reaction completion within 60 seconds of irradiation using green, red, and NIR light-emitting diodes.

A Review on Camptothecin Analogs with Promising Cytotoxic Profile

2019 ◽  
Vol 18 (13) ◽  
pp. 1796-1814 ◽  
Author(s):  
Sk. Abdul Amin ◽  
Nilanjan Adhikari ◽  
Tarun Jha ◽  
Shovanlal Gayen
Keyword(s):  
Cell Lines ◽  
Cancer Cell ◽  
Cancer Cell Lines ◽  
Structure Property ◽  
Cytotoxic Potential ◽  
Structure Property Relationships ◽  
Structure Activity ◽  
Camptothecin Analogs ◽  
Pharmacokinetic Properties ◽  
Quantitative Structure Activity Relationships

Camptothecin (CPT), obtained from Camptotheca acuminata (Nyssaceae), is a quinoline type of alkaloid. Apart from various traditional uses, it is mainly used as a potential cytotoxic agent acting against a variety of cancer cell lines. Though searches have been continued for last six decades, still it is a demanding task to design potent and cytotoxic CPTs. Different CPT analogs are synthesized to enhance the cytotoxic potential as well as to increase the pharmacokinetic properties of these analogs. Some of these analogs were proven to be clinically effective in different cancer cell lines. In this article, different CPT analogs have been highlighted extensively to get a detail insight about the structure-property relationships as well as different quantitative structure-activity relationships (QSARs) modeling of these analogs are also discussed. This study may be beneficial for designing newer CPT analogs in future.

Structure-property relationships in bainitic steels

1990 ◽  
Vol 21 (6) ◽  
pp. 1527-1540 ◽  
Author(s):  
D. V. Edmonds ◽  
R. C. Cochrane
Keyword(s):  
Structure Property ◽  
Structure Property Relationships ◽  
Bainitic Steels
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