Solvent Effect on the Conformational Equilibrium of 1,2-Dichloroethane in Water. The Role of Solute Polarization

2004 ◽  
Vol 108 (40) ◽  
pp. 8439-8447 ◽  
Author(s):  
Sergio Madurga ◽  
Eudald Vilaseca
Keyword(s):  
Solvent Effect ◽  
Conformational Equilibrium ◽  
Solute Polarization

scholarly journals Investigation of the role of the C-PCM solvent effect in reactivity indices

2005 ◽  
Vol 117 (5) ◽  
pp. 583-589 ◽  
Author(s):  
Piotr Ordon ◽  
Akitomo Tachibana
Keyword(s):  
Solvent Effect ◽  
Reactivity Indices

Solvent effect on the conformational behavior of substituted spiro[4.5]decanes and spiro[5.5]undecanes

1995 ◽  
Vol 73 (5) ◽  
pp. 703-709 ◽  
Author(s):  
S. Sağ Erdem ◽  
T. Varnali ◽  
V. Aviyente ◽  
M.F. Ruiz-Lopez
Keyword(s):  
Solvent Effect ◽  
Electrostatic Interactions ◽  
Multipole Moment ◽  
Semiempirical Methods ◽  
Main Role ◽  
Solvent Interactions ◽  
Reaction Field ◽  
Solvent Models ◽  
Conformational Equilibria

We studied the relatively complex polar systems 6-substituted-1,4-dioxospiro[4.5]decanes and 7-substituted-1,5-dioxospiro[5.5]undecanes with substituents X = CH3, F, Cl, CN, OH, OCH3, and NO2. Solvent effects on the equilibrium have been analysed by means of a Self-Consistent-Reaction-Field model and the PM3 method. Complete geometry optimizations have been carried out for all the structures in the gas phase and in solution. For some substituents, a set of rotamers have been separately optimized. The discussion of the results is focussed on the effects arising from structural aspects and from steric and electrostatic interactions on the axial/equatorial relative stability. The role played by multipole moment is considered. In general, good agreement with available experimental data and with previous theoretical studies has been obtained. Though the use of semiempirical methods and simple solvent models prevents us from reaching definitive conclusions, this approach seems to be very useful in predicting the main role of solute–solvent interactions in conformational equilibria of complex systems for which ab initio calculations cannot be performed. Keywords: conformational equilibria, spiro decanes and undecanes, cavity model, SCRF, solvent effect, PM3 calculations.

scholarly journals Essential role of the flexible linker on the conformational equilibrium of bacterial peroxiredoxin reductase for effective regeneration of peroxiredoxin

2017 ◽  
Vol 292 (16) ◽  
pp. 6667-6679 ◽  
Author(s):  
Neelagandan Kamariah ◽  
Birgit Eisenhaber ◽  
Frank Eisenhaber ◽  
Gerhard Grüber
Keyword(s):  
Essential Role ◽  
Conformational Equilibrium

A theoretical study of the solvent effect on dissociation reactions. The role of first solvation shell

1983 ◽  
Vol 93 ◽  
pp. 231-243
Author(s):  
P. Demontis ◽  
E.S. Fois ◽  
A. Gamba ◽  
B. Manunza ◽  
G.B. Suffritti ◽  
...  
Keyword(s):  
Solvent Effect ◽  
Theoretical Study ◽  
Solvation Shell

scholarly journals The Role of Displacing Confined Solvent in the Conformational Equilibrium of β-Cyclodextrin

2019 ◽  
Author(s):  
Peng He ◽  
Sheila Sarkar ◽  
Emilio Gallicchio ◽  
Tom Kurtzman ◽  
Lauren Wickstrom
Keyword(s):  
Conformational Equilibrium ◽  
Implicit Solvent ◽  
Theory Analysis ◽  
State Behavior ◽  
Generalized Born ◽  
Solvent Models ◽  
Explicit Solvent ◽  
Dynamics Simulations ◽  
Opening And Closing

<p>This study investigates the role of hydration and its relationship to the conformational equilibrium of the host molecule β-cyclodextrin. Molecular dynamics simulations indicate that the unbound β-cyclodextrin exhibits two state behavior in explicit solvent due to the opening and closing of its cavity. In implicit solvent, these transitions are not observed and there is one dominant conformation of β-cyclodextrin with an open cavity. Based on these observations, we investigate the hypothesis that the expulsion of thermodynamically unfavorable water molecules into the bulk plays an important role in controlling the accessibility of the closed macrostate at room temperature. We compare the results of the molecular mechanics analytical generalized Born plus non-polar solvation approach to those obtained through Grid Inhomogeneous Solvation Theory analysis with explicit solvation to elucidate the thermodynamic forces at play. The calculations help to illustrate the deficiencies of continuum solvent models and demonstrate the key role of the thermodynamics of enclosed hydration in driving the conformational equilibrium of molecules in solution. </p>

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