A mechanistic study of microstructure modulation in olefin polymerizations using a redox-active Ni(ii) α-diimine catalyst

2020 ◽  
Vol 10 (7) ◽  
pp. 2029-2039 ◽  
Author(s):  
Robert C. Chapleski ◽  
Jesse L. Kern ◽  
W. Curtis Anderson ◽  
Brian K. Long ◽  
Sharani Roy
Keyword(s):  
Density Functional Theory ◽  
Experimental Evidence ◽  
Density Functional ◽  
Mechanistic Study ◽  
Functional Theory ◽  
Redox Active ◽  
Olefin Polymerizations ◽  
Insight Into

Density functional theory and experimental evidence provide insight into the mechanism of polyolefin microstructure modulation using redox-active Ni(ii) α-diimine catalysts.

Mechanistic Study of the Cooperative Palladium/Lewis Acid-Catalyzed Transfer Hydrocyanation Reaction: The Origin of the Regioselectivity

2021 ◽  
Author(s):  
Dandan Jiang ◽  
Xiaojun Li ◽  
Jiali Cai ◽  
Yuna Bai ◽  
Lixiong Zhang ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Lewis Acid ◽  
Density Functional ◽  
Catalytic Mechanism ◽  
Mechanistic Study ◽  
Functional Theory ◽  
Terminal Alkenes ◽  
Acid Catalyzed ◽  
Insight Into

Density functional theory (DFT) calculations have been performed to gain insight into the catalytic mechanism of the Palladium/Lewis acid-catalyzed transfer hydrocyanation of terminal alkenes to reach the linear alkyl nitrile...

A density functional theory insight into the structure and reactivity of diphenyltin(IV) derivative of glycylphenylalanine

2016 ◽  
Vol 39 (3-4) ◽  
Author(s):  
Sandeep Pokharia ◽  
Rachana Joshi ◽  
Mamta Pokharia ◽  
Swatantra Kumar Yadav ◽  
Hirdyesh Mishra
Keyword(s):  
Density Functional Theory ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Density Functional ◽  
Functional Theory ◽  
Insight Into

AbstractThe quantum-chemical calculations based on density functional theory (DFT) have been performed on the diphenyltin(IV) derivative of glycyl-phenylalanine (H

Design and Prediction of High Potent ansa-Zirconocene for Olefin Polymerizations: Combined DFT Calculations and QSPR Approach

2021 ◽  
Author(s):  
Manussada Ratanasak ◽  
Jun-ya Hasegawa ◽  
Vudhichai Parasuk
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Density Functional ◽  
Functional Theory ◽  
Olefin Polymerizations

Homopolymerization of ethene (ET), propene (PP), 1-butene (BT), 1-hexene (HX), and styrene (ST) by rac [Zr{1-Me2Si(3-Pr-(η5-C9H5))(3-H-(η5-C9H5))Cl2] ansa-zirconocene catalyst were investigated using Density Functional Theory (DFT) calculations. This study unveiled the...

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