Regioselectivity of the Nucleophilic Addition to (η3-allyl) Palladium Complexes. A Theoretical Study

2000 ◽  
Vol 19 (14) ◽  
pp. 2716-2723 ◽  
Author(s):  
F. Delbecq ◽  
C. Lapouge
Keyword(s):  
Nucleophilic Addition ◽  
Theoretical Study ◽  
Palladium Complexes

Theoretical study of ammonia nucleophilic addition to nitriles in platinum complexes

2009 ◽  
Vol 79 (2) ◽  
pp. 232-241 ◽  
Author(s):  
M. L. Kuznetsov ◽  
N. A. Bokach ◽  
V. Yu. Kukushkin ◽  
A. I. Dement’ev
Keyword(s):  
Nucleophilic Addition ◽  
Theoretical Study ◽  
Platinum Complexes

The synthesis of 8-Azabenzo[4,5]cyclohepta[1,2,3-de]naphthalene: A new heterocyclic aromatic system

1971 ◽  
Vol 24 (4) ◽  
pp. 835 ◽  
Author(s):  
JT Craig ◽  
AD Woolhouse
Keyword(s):  
Double Bond ◽  
Nucleophilic Addition ◽  
Theoretical Study ◽  
Aromatic System ◽  
Nitrogen Double Bond

8-Azabenzo[4,5]cyclohepta[1,2,3-de]naphthalene, a nitrogen analogue of one of the hypothetical hydrocarbons on which Pullman et al.1 have made a theoretical-study, has been synthesized. This compound has been found to undergo nucleophilic addition of water, methanol, or aniline to the carbon-nitrogen double bond with surprising ease, and a possible explanation for these reactions has been proposed.

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.

Theoretical study of acetylene- and ethylene-palladium complexes

1993 ◽  
Vol 78 (6) ◽  
pp. 1449-1460 ◽  
Author(s):  
I. Garcia-Cuesta ◽  
A. Sánchez de Merás ◽  
I. Nebot-Gil
Keyword(s):  
Theoretical Study ◽  
Palladium Complexes
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