Effect of Additional Donor on Decene Formation in Ethylene Oligomerization Catalyzed by Cr/PCCP System: A Combined Experimental and DFT Study

2021 ◽  
Author(s):  
Jun Zhang ◽  
Zhichao Wang ◽  
Lin Liu ◽  
Xufeng Ma ◽  
Yao Liu ◽  
...  
Keyword(s):  
Phenyl Group ◽  
Ethylene Oligomerization ◽  
Dft Study ◽  
System A ◽  
Methoxy Substituent

A two-carbon bridged diphosphine (PCCP) ligand bearing an ortho-methoxy substituent in the phosphine phenyl group has been synthesised and applied in Cr-catalysed ethylene tri-/tetramerization. Compared to previous catalysts, the Cr...

DFT Study on the Impact of the Methylaluminoxane Cocatalyst in Ethylene Oligomerization Using a Titanium-Based Catalyst

2015 ◽  
Vol 34 (2) ◽  
pp. 426-431 ◽  
Author(s):  
Farhan Ahmad Pasha ◽  
Jean-Marie Basset ◽  
Hervé Toulhoat ◽  
Theodorus de Bruin
Keyword(s):  
Ethylene Oligomerization ◽  
Dft Study ◽  
The Impact

A new cubic prototype structure in the IV–VI monochalcogenide system: a DFT study

CrystEngComm ◽  
2017 ◽  
Vol 19 (13) ◽  
pp. 1751-1761 ◽  
Author(s):  
Elad Segev ◽  
Uri Argaman ◽  
Ran E. Abutbul ◽  
Yuval Golan ◽  
Guy Makov
Keyword(s):  
Dft Study ◽  
System A ◽  
Prototype Structure

Mechanism of the Methylene Transfer Reaction. C−C Activation and Reductive Elimination in One System. A DFT Study

2004 ◽  
Vol 23 (10) ◽  
pp. 2336-2342 ◽  
Author(s):  
Revital Cohen ◽  
David Milstein ◽  
Jan M. L. Martin
Keyword(s):  
Transfer Reaction ◽  
Reductive Elimination ◽  
Dft Study ◽  
System A

Oxidation potential of benzylferrocenes and related compounds: effects of the ortho-methoxy substituent in the phenyl group

2000 ◽  
Vol 601 (2) ◽  
pp. 246-252 ◽  
Author(s):  
Masahiro Asahara ◽  
Satoko Natsume ◽  
Hideaki Kurihara ◽  
Takuya Yamaguchi ◽  
Tatsuo Erabi ◽  
...  
Keyword(s):  
Phenyl Group ◽  
Oxidation Potential ◽  
Methoxy Substituent ◽  
Related Compounds

Role of 1,2-Dimethoxyethane in the Transformation from Ethylene Polymerization to Trimerization Using Chromium Tris(2-ethylhexanoate)-Based Catalyst System: A DFT Study

2010 ◽  
Vol 29 (7) ◽  
pp. 1588-1602 ◽  
Author(s):  
Yuan Qi ◽  
Qi Dong ◽  
Lei Zhong ◽  
Zhen Liu ◽  
Pengyuan Qiu ◽  
...  
Keyword(s):  
Ethylene Polymerization ◽  
Catalyst System ◽  
Dft Study ◽  
System A

Ketonization of (Z)-2-methoxy-1,2-diphenylvinyl alcohol. Quantitative evaluation of the remarkable kinetic stability of this enol

1998 ◽  
Vol 76 (9) ◽  
pp. 1284-1288
Author(s):  
E A Jefferson ◽  
A J Kresge ◽  
L Matthew ◽  
Z Wu
Keyword(s):  
Methoxy Group ◽  
Substituent Effects ◽  
Phenyl Group ◽  
Hydrogen Ion ◽  
Ammonium Ion ◽  
Enhancing Effect ◽  
Global Rate ◽  
Methoxy Substituent ◽  
Aqueous Perchloric Acid ◽  
Rate Profile

Rates of ketonization of (Z)-2-methoxy-1,2-diphenylvinyl alcohol were measured in aqueous perchloric acid and sodium hydroxide solutions as well as in formic acid and ammonium ion buffers, and the results were used to construct a rate profile for this reaction. These data show this substance to be a remarkably stable enol with a lifetime of 3.6 h at the bottom of its rate profile and a hydrogen ion catalytic coefficient 660 000 times less than that for the enol of acetophenone. Comparison with simple models allows partition of this rate factor into a 440-fold retardation for the β-phenyl substituent and a 1500-fold retardation for the β-methoxy substituent. A global rate of enolization of the keto isomer producing both Z and E enol isomers was also measured, and this leads to pKE > 5.4 as the lower limit of the keto-enol equilibrium constant for the Z enol. This result could be dissected into an enol-content enhancing effect of δ pKE = 3.2 for the β-phenyl group and a surprising enol-content diminishing effect of δ pKE > 0.6 for the β-methoxy group. Key words: enol ketonization, enol stability, keto-enol equilibrium, β-phenyl and β-methoxy substituent effects in keto-enol systems.

Hydrogen bonding in the pyrimidine/ formamide system: a concentration-dependent Raman and DFT study

2010 ◽  
Vol 41 (12) ◽  
pp. 1714-1719 ◽  
Author(s):  
Sunil K. Srivastava ◽  
Sebastian Schlücker ◽  
Wagner A. Alves
Keyword(s):  
Hydrogen Bonding ◽  
Dft Study ◽  
System A
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