scholarly journals The influence of the counter-ion MeB(C6F5)3− and solvent effects on ethylene polymerization catalyzed by[(CpSiMe2NR)TiMe]+: a combined density functional theory and molecular mechanism study

2004 ◽  
Vol 206 (1) ◽  
pp. 457-470 ◽  
Author(s):  
Zhitao Xu ◽  
Kumar Vanka ◽  
Tom Ziegler
Keyword(s):  
Density Functional Theory ◽  
Molecular Mechanism ◽  
Solvent Effects ◽  
Ethylene Polymerization ◽  
Density Functional ◽  
Mechanism Study ◽  
Functional Theory ◽  
Counter Ion

Understanding the molecular mechanism of the stereoselective conversion of N-trialkylsilyloxy nitronates into bicyclic isoxazoline derivatives

2021 ◽  
Author(s):  
Agnieszka Kącka-Zych ◽  
Radomir Jasinski
Keyword(s):  
Density Functional Theory ◽  
Molecular Mechanism ◽  
Electron Density ◽  
Density Functional ◽  
Dft Method ◽  
Functional Theory ◽  
Molecular Electron ◽  
Molecular Electron Density Theory

Conversion of N-trialkylsilyloxy nitronates into bicyclic isoxazoline derivatives has been explored using Density Functional Theory (DFT) method within the context of the Molecular Electron Density Theory (MEDT) at the B97XD(PCM)/6-311G(d,p)...

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