Olefin Polymerization with Homogeneous Ziegler−Natta Catalysts:  A DFT Quantum-Mechanical Study of the Reactions of Cp2MtCH3Cl Complexes (Mt = Ti, Zr) with Al(CH3)3and MAO

1997 ◽  
Vol 30 (25) ◽  
pp. 7673-7685 ◽  
Author(s):  
Roberto Fusco ◽  
Luca Longo ◽  
Francesco Masi ◽  
Fabio Garbassi
Keyword(s):  
Olefin Polymerization ◽  
Quantum Mechanical ◽  
Mechanical Study ◽  
Quantum Mechanical Study ◽  
Ziegler Natta Catalysts

Selectivity of Metallocene-Catalyzed Olefin Polymerization: A Combined Experimental and Quantum Mechanical Study. 1. Nonchiral Bis(cyclopentadienyl) Systems

2002 ◽  
Vol 35 (7) ◽  
pp. 2835-2844 ◽  
Author(s):  
Manuela Borrelli ◽  
Vincenzo Busico ◽  
Roberta Cipullo ◽  
Sara Ronca ◽  
Peter H. M. Budzelaar
Keyword(s):  
Olefin Polymerization ◽  
Quantum Mechanical ◽  
Mechanical Study ◽  
Quantum Mechanical Study

Selectivity of Metallocene-Catalyzed Olefin Polymerization:  A Combined Experimental and Quantum Mechanical Study. Theansa-Me2Si(Ind)2Zr andansa-Me2C(Cp)(Flu)Zr Systems

2003 ◽  
Vol 36 (21) ◽  
pp. 8171-8177 ◽  
Author(s):  
Manuela Borrelli ◽  
Vincenzo Busico ◽  
Roberta Cipullo ◽  
Sara Ronca ◽  
Peter H. M. Budzelaar
Keyword(s):  
Olefin Polymerization ◽  
Quantum Mechanical ◽  
Mechanical Study ◽  
Quantum Mechanical Study

Catalytic isomerization of 1-pentene to cis-2-pentene over zeolites: A quantum mechanical study

2007 ◽  
Vol 106 (2-3) ◽  
pp. 394-398 ◽  
Author(s):  
Yu-Hua Guo ◽  
Min Pu ◽  
Hua-Feng Li ◽  
Ling-Yan Liu ◽  
Biao-Hua Chen
Keyword(s):  
Quantum Mechanical ◽  
Catalytic Isomerization ◽  
Mechanical Study ◽  
Quantum Mechanical Study

A quantum mechanical study of bioactive 3-chloro-2,5-dihydroxybenzyl alcohol through substitutions

2011 ◽  
Vol 130 (4-6) ◽  
pp. 965-979 ◽  
Author(s):  
Anoja Pushpamali Wickrama Arachchilage ◽  
Yong Wang ◽  
Feng Wang
Keyword(s):  
Quantum Mechanical ◽  
Mechanical Study ◽  
Quantum Mechanical Study
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