Alkoxycarbonylation of α,β-unsaturated amides catalyzed by palladium(ii) complexes: a DFT study of the mechanism

RSC Advances ◽  
2016 ◽  
Vol 6 (10) ◽  
pp. 8440-8448 ◽  
Author(s):  
Rami Suleiman ◽  
Victor Polo ◽  
Bassam El Ali
Keyword(s):  
Dft Study ◽  
Dft Computations

Two mechanisms, hydride and alkoxy, were proposed for the alkoxycarbonylation of α,β-unsaturated amides. These are studied with the use of DFT computations.

Aluminum(i) β-diketiminato complexes activate C(sp2)–F and C(sp3)–F bonds by different oxidative addition mechanisms: a DFT study

2017 ◽  
Vol 53 (58) ◽  
pp. 8196-8198 ◽  
Author(s):  
Chloe E. Pitsch ◽  
Xiaotai Wang
Keyword(s):  
Reaction Mechanisms ◽  
Oxidative Addition ◽  
Ion Pair ◽  
Dft Study ◽  
Concerted Mechanism ◽  
Stepwise Mechanism ◽  
Dft Computations

DFT computations reveal different reaction mechanisms for the oxidative addition of C(sp2)–F and C(sp3)–F bonds to the Al(i) complexes: a concerted mechanism for C(sp2)–F and a stepwise mechanism for C(sp3)–F involving fluoride transfer and the formation and recombination of an ion pair.

A DFT study unveils the secret of how H2 is activated in the N-formylation of amines with CO2 and H2 catalyzed by Ru(ii) pincer complexes in the absence of exogenous additives

2017 ◽  
Vol 53 (89) ◽  
pp. 12148-12151 ◽  
Author(s):  
Yu Lu ◽  
Zheyuan Liu ◽  
Jiandong Guo ◽  
Shuanglin Qu ◽  
Ruihua Zhao ◽  
...  
Keyword(s):  
Dft Study ◽  
Activation Mechanism ◽  
Pincer Complexes ◽  
Dft Computations

DFT computations unraveled a new H2 activation mechanism used by Ru(ii) pincer complexes to catalyze the N-formylation of amines with CO2 and H2 in the absence of external additives.

scholarly journals O2 activation by core–shell Ru13@Pt42 particles in comparison with Pt55 particles: a DFT study

RSC Advances ◽  
2020 ◽  
Vol 10 (59) ◽  
pp. 36090-36100
Author(s):  
Jing Lu ◽  
Bo Zhu ◽  
Shigeyoshi Sakaki
Keyword(s):  
Theoretical Study ◽  
Dft Study ◽  
Core Shell ◽  
O2 Activation ◽  
Shell Particle ◽  
Dft Computations ◽  
Characteristic Features

In this theoretical study by DFT computations, characteristic features of the Ru13@Pt42 core–shell particle in O2 activation are clearly discussed in comparison with Pt55.

DFT study of the effect of hidrocarbonated chains on the electronic properties of some oligothiophene derivatives

2009 ◽  
Author(s):  
Manuel Fernández-Gómez ◽  
Amparo Navarro ◽  
MªPaz Fernández-Liencres ◽  
Mónica Moral ◽  
José Manuel Granadino-Roldán ◽  
...  
Keyword(s):  
Electronic Properties ◽  
Dft Study
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