Density functional theory study of methoxide promoted and Zn(II)-complexed methoxide promoted cleavages of aryl- and alkyl acetates in methanol. Transition from concerted to stepwise processes as a function of leaving group ability

2014 ◽  
Vol 27 (5) ◽  
pp. 419-429 ◽  
Author(s):  
Christopher I. Maxwell ◽  
Alexei A. Neverov ◽  
Nicholas J. Mosey ◽  
R. Stan Brown
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Leaving Group ◽  
Alkyl Acetates ◽  
Leaving Group Ability

Binuclear ethylenedithiolate iron carbonyls: A density functional theory study

2021 ◽  
Vol 519 ◽  
pp. 120260
Author(s):  
Luana-Flavia Radu ◽  
Amr A.A. Attia ◽  
Radu Silaghi-Dumitrescu ◽  
Alexandru Lupan ◽  
R. Bruce King
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Iron Carbonyls
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