Theoretical Study of Addition Reactions of SiX2to Acetylene (X = H, CH3, t-Bu, Cl, F)

1999 ◽  
Vol 18 (23) ◽  
pp. 4881-4883 ◽  
Author(s):  
Gyusung Chung ◽  
Mark S. Gordon
Keyword(s):  
Theoretical Study ◽  
Addition Reactions

Directive effects and selectivity in radical addition reactions: A theoretical study

1984 ◽  
Vol 110 (3-4) ◽  
pp. 293-302 ◽  
Author(s):  
R. Ponec ◽  
J. Málek ◽  
W. Kühnel ◽  
E. Gey
Keyword(s):  
Theoretical Study ◽  
Radical Addition ◽  
Addition Reactions

scholarly journals The effect of coordination of alkanes, Xe and CO2 (η1-OCO) on changes in spin state and reactivity in organometallic chemistry: a combined experimental and theoretical study of the photochemistry of CpMn(CO)3

2019 ◽  
Vol 220 ◽  
pp. 86-104 ◽  
Author(s):  
Xue Wu ◽  
Zhen Liu ◽  
Thomas S. Murphy ◽  
Xue Z. Sun ◽  
Magnus W. D. Hanson-Heine ◽  
...  
Keyword(s):  
Organometallic Chemistry ◽  
Spin State ◽  
Theoretical Study ◽  
Addition Reactions ◽  
Ligand Addition

A study is presented of ligand addition reactions of the fragment 3CpMn(CO)2 formed upon photolysis of CpMn(CO)3.

A Theoretical Study On Rh(I) Catalyzed Enantioselective Conjugate Addition Reactions of Fluoroalkylated Olefins

2014 ◽  
Vol 33 (19) ◽  
pp. 5111-5119 ◽  
Author(s):  
Esra Boz ◽  
Z. Pınar Haşlak ◽  
Nurcan Ş. Tüzün ◽  
F. Aylin Sungur Konuklar
Keyword(s):  
Theoretical Study ◽  
Conjugate Addition ◽  
Addition Reactions

scholarly journals Theoretical study on the nucleophilic fluoroalkylation of propylene oxide with fluorinated sulfones

2013 ◽  
Vol 78 (4) ◽  
pp. 483-494
Author(s):  
Ling-Li Han ◽  
Tao Liu
Keyword(s):  
Gas Phase ◽  
Propylene Oxide ◽  
Nucleophilic Addition ◽  
Ring Opening ◽  
Theoretical Study ◽  
Addition Reactions ◽  
Ring Opening Reaction ◽  
Reactivity Order ◽  
Better Than ◽  
Good Agreement

The path of nucleophilic fluoroalkylation reaction of propylene oxide with PhSO2CYF- (Y=F,H, and PhSO2, respectively) in gas phase and in Et2O solvent were studied theoretically. The nucleophilic fluoroalkylation of propylene oxide with fluorinated carbanions was probed by the reactivity comparison between (benzenesulfonyl)monofluoromethyl anion (PhSO2CHF-), (benzenesulfonyl) difluoromethyl anion (PhSO2CF2-), and bis(benzenesul-fonyl) monofluoromethyl anion ((PhSO2)2CF-). The nucleophilicity reactivity order of PhSO2CYF- (Y = F, H, and PhSO2) is [(PhSO2)2CF-] > PhSO2CHF- > PhSO2CF2-, which indicates that introducing another electron-withdrawing benzenesulfonyl group is an effective way to significantly increase the nucleophilicity of the fluorinate carbanions. For comparison, we also studied the nucleophilic addition reactions of propylene oxide with chlorine substituted carbanion PhSO2CHCl-. The calculated results show that the nucleophilicity of PhSO2CYF- is better than that of PhSO2CHCl- for the ring opening reaction with propylene oxide. The calculated results are in good agreement with the available experiments.

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