Application of reaction field theory to the calculation of solvent effects on the t-butyl chloride solvolysis, and on the Me4N+Cl? ion pair

1974 ◽  
pp. 47 ◽  
Author(s):  
Michael H. Abraham ◽  
Raymond J. Abraham
Keyword(s):  
Field Theory ◽  
Solvent Effects ◽  
Ion Pair ◽  
Butyl Chloride ◽  
Reaction Field

scholarly journals A Combined Synthetic and DFT Study on the Catalyst-Free and Solvent-Assisted Synthesis of 1,3,4-Oxadiazole-2-thiol Derivatives

2013 ◽  
Vol 2013 ◽  
pp. 1-6 ◽  
Author(s):  
Mohammad Soleiman-Beigi ◽  
Reza Aryan ◽  
Maryam Yousofizadeh ◽  
Shima Khosravi
Keyword(s):  
Field Theory ◽  
Ab Initio ◽  
Solvent Effects ◽  
Reaction Medium ◽  
Theoretical Studies ◽  
Product Selectivity ◽  
Efficient Catalyst ◽  
Reaction Field ◽  
Effect Of Solvents ◽  
Catalyst Free

A novel practical and efficient catalyst-free method for the synthesis of 5-substituted 1,3,4-oxadiazole-2-thiols has been developed, which is assisted by reaction solvent (DMF). The solvent effects on product selectivity were studied based on Onsager’s reaction field theory of electrostatic solvation. The ab initio theoretical studies on the effect of solvents on the process also supported the suitability of DMF as the reaction medium for the preparation of 1,3,4-oxadiazole-2-thiol derivatives.

Self-consistent reaction field theory of solvent effects

1975 ◽  
Vol 29 (6) ◽  
pp. 1653-1661 ◽  
Author(s):  
O. Tapia ◽  
O. Goscinski
Keyword(s):  
Field Theory ◽  
Solvent Effects ◽  
Reaction Field ◽  
Self Consistent

Solvent effects on SN2 transition state structure. II: The effect of ion pairing on the solvent effect on transition state structure

1989 ◽  
Vol 67 (2) ◽  
pp. 345-349 ◽  
Author(s):  
Kenneth Charles West Away ◽  
Zhu-Gen Lai
Keyword(s):  
Transition State ◽  
Solvent Effects ◽  
Isotope Effects ◽  
Ion Pairs ◽  
Kinetic Isotope Effects ◽  
Ion Pair ◽  
State Structure ◽  
Butyl Chloride ◽  
Transition State Structure ◽  
Kinetic Isotope

Identical secondary α-deuterium kinetic isotope effects (transition state structures) in the SN2 reaction between n-butyl chloride and a free thiophenoxide ion in aprotic and protic solvents confirm the validity of the Solvation Rule for SN2 Reactions. These isotope effects also suggest that hydrogen bonding from the solvent to the developing chloride ion in the SN2 transition state does not have a marked effect on the magnitude of the chlorine (leaving group) kinetic isotope effects. Unlike the free ion reactions, the secondary α-deuterium kinetic isotope effect (transition state structure) for the SN2 reaction between n-butyl chloride and the solvent-separated sodium thiophenoxide ion pair complex is strongly solvent dependent. These completely different responses to a change in solvent are rationalized by an extension to the Solvation Rule for SN2 Reactions. Finally, the loosest transition state in the reactions with the solvent-separated ion pair complex is found in the solvent with the smallest dielectric constant. Keywords: ion pairs, transition state, solvent effects, nucleophilic substitution, isotope effects.

Sign in / Sign up

Export Citation Format

Share Document