Theoretical study of lithium-fluoride and lithium-chloride ion pairs in aqueous solution. AnSCF-CNDO/2 approach including continuum solvent effects

1986 ◽  
Vol 30 (5) ◽  
pp. 581-590 ◽  
Author(s):  
J. S. Gómez-jeria ◽  
Renato R. Contreras
Keyword(s):  
Aqueous Solution ◽  
Lithium Chloride ◽  
Solvent Effects ◽  
Lithium Fluoride ◽  
Theoretical Study ◽  
Ion Pairs ◽  
Chloride Ion

Eliminations promoted by weak bases. IX. Stereochemistry of olefin formation from trans-2-Phenylcyclopentyl p-bromobenzenesulfonate promoted by lithium chloride in acetone

1983 ◽  
Vol 36 (9) ◽  
pp. 1821 ◽  
Author(s):  
DJ McLennan ◽  
C Lim
Keyword(s):  
Transition State ◽  
Kinetic Analysis ◽  
Lithium Chloride ◽  
Ion Pairs ◽  
Chloride Ion ◽  
Ion Pair ◽  
Current Idea ◽  
Alternative Models ◽  
Weak Bases ◽  
Rate Limiting

Parker, Winstein, and their coworkers have previously established that in the E2C elimination of trans-2-phenylcyclopentyl p-bromobenzenesulfonate induced by Bu4NCl in acetone some 9% of the olefinic product is produced by a syn-elimination. In view of the current idea that syn-eliminations in solution are assisted by association of the base with its counterion, the stereochemistry of the reaction induced by lithium chloride in acetone has been studied. There is no increase in the amount of syn-elimination, and kinetic analysis reveals that lithium chloride ion pairs are completely unreactive. 1-Phenylcyclopentene is not produced by rate-limiting attack of chloride ion on a preformed symmetrical phenonium ion pair. These results do not serve to distinguish between two alternative models of the E2C transition state.

A combined experimental and theoretical study of optical rotatory dispersion for (R)-glycidyl methyl ether in aqueous solution

2019 ◽  
Vol 21 (7) ◽  
pp. 3644-3655 ◽  
Author(s):  
Franco Egidi ◽  
Tommaso Giovannini ◽  
Gianluca Del Frate ◽  
Paul M. Lemler ◽  
Patrick H. Vaccaro ◽  
...  
Keyword(s):  
Aqueous Solution ◽  
Experimental Study ◽  
Methyl Ether ◽  
Solvent Effects ◽  
Theoretical Study ◽  
Optical Rotation ◽  
Classical Model ◽  
Optical Rotatory Dispersion ◽  
Rotatory Dispersion ◽  
Optical Rotatory

We present a theoretical-experimental study of the optical rotation of (R)-glycidylmethylether using a mixed quantum-classical model for solvent effects.

Hydration and energetics for tert-butyl chloride ion pairs in aqueous solution

1987 ◽  
Vol 109 (7) ◽  
pp. 1891-1899 ◽  
Author(s):  
William L. Jorgensen ◽  
J. Kathleen Buckner ◽  
Shawn E. Huston ◽  
Peter J. Rossky
Keyword(s):  
Aqueous Solution ◽  
Ion Pairs ◽  
Chloride Ion ◽  
Butyl Chloride ◽  
Tert Butyl ◽  
Tert Butyl Chloride
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