Influence of the Counterion MeB(C6F5)3-and Solvent Effects on Ethylene Polymerization Catalyzed by [(CpSiMe2NR)TiMe]+:  A Combined Density Functional Theory and Molecular Mechanism Study

2004 ◽  
Vol 23 (1) ◽  
pp. 104-116 ◽  
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

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)...

Solvent Effects on Molecular Structure, Vibrational Frequencies, and NLO Properties of N-(2,3-Dichlorophenyl)-2-Nitrobenzene–Sulfonamide: a Density Functional Theory Study

2016 ◽  
Vol 46 (4) ◽  
pp. 371-383 ◽  
Author(s):  
Nadia Benhalima ◽  
Nourdine Boukabcha ◽  
Ömer Tamer ◽  
Abdelkader Chouaih ◽  
Davut Avcı ◽  
...  
Keyword(s):  
Molecular Structure ◽  
Density Functional Theory ◽  
Solvent Effects ◽  
Density Functional ◽  
Vibrational Frequencies ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Nlo Properties
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