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

Author(s):  
Lingaswamy Kadari ◽  
William Erb ◽  
Yury S. Halauko ◽  
Oleg A. Ivashkevich ◽  
Vadim E. Matulis ◽  
...  

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.

2020 ◽  
Author(s):  
Lingaswamy Kadari ◽  
William Erb ◽  
Yury S. Halauko ◽  
Oleg A. Ivashkevich ◽  
Vadim E. Matulis ◽  
...  

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.


RSC Advances ◽  
2017 ◽  
Vol 7 (81) ◽  
pp. 51538-51545 ◽  
Author(s):  
Ying Lv ◽  
Xi Kang ◽  
Sha Yang ◽  
Tao Chen ◽  
Ao Liu ◽  
...  

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


2020 ◽  
Vol 4 (11) ◽  
pp. 5513-5521 ◽  
Author(s):  
Carlos de la Cruz ◽  
Antonio Molina ◽  
Nagaraj Patil ◽  
Edgar Ventosa ◽  
Rebeca Marcilla ◽  
...  

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


Author(s):  
Yingjie Niu ◽  
Weihua Zhu ◽  
John Mack ◽  
Nadine Dubazana ◽  
Tebello Nyokong ◽  
...  

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.


2019 ◽  
Vol 1 (1) ◽  
pp. 184-188 ◽  
Author(s):  
Michael J. Cowan ◽  
Giannis Mpourmpakis

Our recently developed thermodynamic stability theory was applied to a large range of ligand-protected gold nanoclusters, demonstrating its power in accurately capturing stability over large nanocluster size regimes.


2016 ◽  
Vol 45 (17) ◽  
pp. 7285-7293 ◽  
Author(s):  
Chunyu Liu ◽  
Yanling Si ◽  
Shaoqing Shi ◽  
Guochun Yang ◽  
Xiumei Pan

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.


Author(s):  
J. Petermann ◽  
G. Broza ◽  
U. Rieck ◽  
A. Jaballah ◽  
A. Kawaguchi

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.


Author(s):  
Barbara A. Wood

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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