scholarly journals Theoretical investigations on the structure–property relationships of Au13and AuxM13−xnanoclusters

RSC Advances ◽  
2017 ◽  
Vol 7 (81) ◽  
pp. 51538-51545 ◽  
Author(s):  
Ying Lv ◽  
Xi Kang ◽  
Sha Yang ◽  
Tao Chen ◽  
Ao Liu ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Structure Property ◽  
Structure Property Relationships ◽  
Theoretical Investigations ◽  
Td Dft

The effect of ligands and dopants on AuxM13−xNCs was studied by DFT and TD-DFT calculations.

Push-pull type Co(III)corroles: Synthesis, electronic structure and electrochemical catalysis

2021 ◽  
pp. A-I
Author(s):  
Yingjie Niu ◽  
Weihua Zhu ◽  
John Mack ◽  
Nadine Dubazana ◽  
Tebello Nyokong ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Dft Calculations ◽  
Electrochemical Properties ◽  
Rational Design ◽  
Structure Property ◽  
Electrochemical Catalysis ◽  
Highly Efficient ◽  
Structure Property Relationships ◽  
Td Dft ◽  
Push And Pull

The rational design and preparation of three A2B type Co(III)triarylcorroles with push- and pull-substituents are reported. The structure-property relationships were identified by comparing their optically spectroscopic and electrochemical properties to trends predicted in DFT and TD-DFT calculations. The results demonstrate that the Co(III)triarylcorroles are highly efficient catalysts for electrocatalyzed hydrogen evolutions (HERs) and oxygen reductions (ORRs), and that their reactivity can be modulated by changing the meso-B-substituent of the Co(III)Corroles.

scholarly journals New insights into phenazine-based organic redox flow batteries by using high-throughput DFT modelling

2020 ◽  
Vol 4 (11) ◽  
pp. 5513-5521 ◽  
Author(s):  
Carlos de la Cruz ◽  
Antonio Molina ◽  
Nagaraj Patil ◽  
Edgar Ventosa ◽  
Rebeca Marcilla ◽  
...  
Keyword(s):  
Dft Calculations ◽  
High Throughput ◽  
Aqueous Media ◽  
Redox Potentials ◽  
Structure Property ◽  
Redox Flow Batteries ◽  
Structure Property Relationships ◽  
Flow Batteries ◽  
Dft Modelling ◽  
Interesting Structure

DFT calculations reveal interesting structure–property relationships of the redox potentials of phenazines in non-aqueous media.

scholarly journals On the N-Arylation of Acetamide Using 2-, 3- and 1’-Substituted Iodoferrocenes

2020 ◽  
Author(s):  
Lingaswamy Kadari ◽  
William Erb ◽  
Yury S. Halauko ◽  
Oleg A. Ivashkevich ◽  
Vadim E. Matulis ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Large Range ◽  
Activation Barrier ◽  
Oxidative Addition ◽  
Structure Property ◽  
Structure Property Relationships

Various 2-, 3- and 1’-substituted iodoferrocenes were<br>reacted with acetamide in the presence of copper(I) iodide (1<br>equiv), N,N’-dimethylethylenediamine (1 equiv), tripotassium<br>phosphate (2 equiv) in dioxane at 90 °C for 14 h, and allowed a large range of original 1,2-, 1,3- and 1,1’-disubstituted ferrocenes to be obtained. The results were compared as a function of the substituent and its position on the ring. DFT calculations revealed higher activation barrier for the oxidative addition in the ferrocene series when compared with classical planar aromatics. Structure–property relationships were applied to rationalize the reactivity of the different iodoferrocenes.

Acceptors/linkers effects on dye sensitized solar cell: Theoretical investigations of structure-property relationship for design of efficient dye sensitizers

2014 ◽  
Vol 13 (07) ◽  
pp. 1450062
Author(s):  
Ying Guo ◽  
Huaxin Zhu ◽  
Guofeng Yang ◽  
Guilin Liu ◽  
Hunmin Yan ◽  
...  
Keyword(s):  
Solar Cell ◽  
Density Functional ◽  
Organic Dyes ◽  
Dye Sensitized Solar Cell ◽  
Structure Property ◽  
Functional Theory ◽  
Dye Sensitized ◽  
Theoretical Investigations ◽  
Td Dft ◽  
Ground State Structures

A series of carbazole-based organic dyes such as CzFCA, CzTCA, CzSeCA, CzFRA, CzTRA and CzSeRA with introduction of various linkers (furan, thiophene and selenophen) and acceptor (cyanoacrylic acid and rhodanine-3-acetic acid) groups, were designed and theoretically investigated by density functional theory (DFT) and time dependent DFT (TD-DFT). The ground state structures and absorption spectra (both in vacuum and solvated form) were optimized by using DFT-B3LYP/6-31G(d,p), TD-B3LYP/6-311G(d,p) and PCM-TD-B3LYP/6-311G(d,p) levels of theory. Substitution of linker groups from furan to selenophen, resulted in red-shift of absorption band. CzTRA and CzSeRA exhibited superior electron injection capabilities. The finding of this study can be helpful to obtain dye-sensitized solar cell (DSSC) with superior conversion efficiency.

scholarly journals On the N-Arylation of Acetamide Using 2-, 3- and 1’-Substituted Iodoferrocenes

2020 ◽  
Author(s):  
Lingaswamy Kadari ◽  
William Erb ◽  
Yury S. Halauko ◽  
Oleg A. Ivashkevich ◽  
Vadim E. Matulis ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Large Range ◽  
Activation Barrier ◽  
Oxidative Addition ◽  
Structure Property ◽  
Structure Property Relationships

Various 2-, 3- and 1’-substituted iodoferrocenes were<br>reacted with acetamide in the presence of copper(I) iodide (1<br>equiv), N,N’-dimethylethylenediamine (1 equiv), tripotassium<br>phosphate (2 equiv) in dioxane at 90 °C for 14 h, and allowed a large range of original 1,2-, 1,3- and 1,1’-disubstituted ferrocenes to be obtained. The results were compared as a function of the substituent and its position on the ring. DFT calculations revealed higher activation barrier for the oxidative addition in the ferrocene series when compared with classical planar aromatics. Structure–property relationships were applied to rationalize the reactivity of the different iodoferrocenes.

Understanding the photophysical properties of chiral dinuclear Re(i) complexes and the role of Re(i) in their complexes

2016 ◽  
Vol 45 (17) ◽  
pp. 7285-7293 ◽  
Author(s):  
Chunyu Liu ◽  
Yanling Si ◽  
Shaoqing Shi ◽  
Guochun Yang ◽  
Xiumei Pan
Keyword(s):  
Electronic Structure ◽  
Dft Calculations ◽  
Photophysical Properties ◽  
Second Order ◽  
Cd Spectra ◽  
Structure Property ◽  
Nlo Properties ◽  
Structure Property Relationships

We have investigated the electronic structure, UV-Vis/CD spectra and the second-order NLO properties of chiral dinuclear Re(i) complexes and elucidated structure–property relationships with the aid of DFT calculations.

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.

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