DFT Study of Ethylene and Propylene Copolymerization over a Heterogeneous Catalyst with a Coordinating Lewis Base

2005 ◽  
Vol 38 (23) ◽  
pp. 9865-9872 ◽  
Author(s):  
Zygmunt Flisak ◽  
Tom Ziegler
Keyword(s):  
Heterogeneous Catalyst ◽  
Lewis Base ◽  
Dft Study

Insights into highly selective ring expansion of oxaziridines under Lewis base catalysis: a DFT study

2019 ◽  
Vol 6 (5) ◽  
pp. 679-687 ◽  
Author(s):  
Qiao-Chu Zhang ◽  
Xue Li ◽  
Xinghua Wang ◽  
Shi-Jun Li ◽  
Ling-Bo Qu ◽  
...  
Keyword(s):  
Ring Expansion ◽  
Lewis Base ◽  
Base Catalysis ◽  
Dft Study ◽  
Ring Expansion Reaction ◽  
First Time

The possible mechanism and stereoselectivity of the NHC-catalyzed ring expansion reaction of oxaziridines have been theoretically studied for the first time.

The mechanism of MOF as the heterogeneous catalyst for propene hydroformylation: The DFT study

2022 ◽  
Author(s):  
Yifei Chen ◽  
Yang Gao ◽  
Lingtao Wang ◽  
Hao Gong
Keyword(s):  
Metal Complex ◽  
Heterogeneous Catalyst ◽  
Metal Organic Framework ◽  
Metal Center ◽  
Dft Study ◽  
Complex Catalyst ◽  
Metal Complex Catalyst ◽  
Metal Organic ◽  
Organic Framework

Metal-organic framework which was composed of metal center and organic linkers possessing the similar structure with the homogeneous metal-complex catalyst for hydroformylation, thus it could be potentially used as the...

Nature of Lewis Base Catalysis of 1,3-Dipolar Cycloaddition of Methyl Diazoacetate to Methyl Acrylate; NMR Kinetic Spectroscopy and DFT Study

2017 ◽  
Vol 121 (27) ◽  
pp. 6601-6609
Author(s):  
Mikhail Yu. Ovchinnikov ◽  
Tagir A. Yangirov ◽  
Alexander N. Lobov ◽  
Rimma M. Sultanova ◽  
Sergey L. Khursan
Keyword(s):  
Methyl Acrylate ◽  
Lewis Base ◽  
Base Catalysis ◽  
Dft Study ◽  
Dipolar Cycloaddition ◽  
Kinetic Spectroscopy ◽  
Methyl Diazoacetate

HFI and DFT study of the bonding in complexes of halogen and interhalogen diatomics with Lewis base

2006 ◽  
Vol 760 (1-3) ◽  
pp. 175-182 ◽  
Author(s):  
O. Kh. Poleshchuk ◽  
V. Branchadell ◽  
B. Brycki ◽  
A.V. Fateev ◽  
A.C. Legon
Keyword(s):  
Lewis Base ◽  
Dft Study

DFT Study of Lewis Base Interactions with the MgCl2 Surface in the Ziegler−Natta Catalytic System: Expanding the Role of the Donors

2010 ◽  
Vol 114 (37) ◽  
pp. 15771-15781 ◽  
Author(s):  
Kumar Vanka ◽  
Gurmeet Singh ◽  
Divya Iyer ◽  
Virendra K. Gupta
Keyword(s):  
Catalytic System ◽  
Lewis Base ◽  
Dft Study

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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