Solvent effects. 4. Effect of solvent on the E/Z energy difference for methyl formate and methyl acetate

1993 ◽  
Vol 115 (3) ◽  
pp. 1078-1084 ◽  
Author(s):  
Kenneth B. Wiberg ◽  
Ming Wah Wong
Keyword(s):  
Solvent Effects ◽  
Methyl Acetate ◽  
Methyl Formate ◽  
Energy Difference ◽  
Effect Of Solvent

Solvent Effects on Oxygen-17 Chemical Shifts in Methyl Formate: Linear Solvation Shift Relationships

2001 ◽  
Vol 148 (1) ◽  
pp. 1-10 ◽  
Author(s):  
Dora G. de Kowalewski ◽  
Valdemar J. Kowalewski ◽  
Ruben H. Contreras ◽  
Ernesto Dı́ez ◽  
Jorge Casanueva ◽  
...  
Keyword(s):  
Solvent Effects ◽  
Methyl Formate ◽  
Chemical Shifts ◽  
Linear Solvation

The second virial coefficients of mixed polar vapours

1959 ◽  
Vol 249 (1258) ◽  
pp. 414-426 ◽  
Keyword(s):  
Methyl Acetate ◽  
Virial Coefficient ◽  
Methyl Formate ◽  
Second Virial Coefficient ◽  
Virial Coefficients ◽  
Ethyl Formate ◽  
Carbonyl Oxygen ◽  
Second Virial Coefficients ◽  
Theoretical Significance ◽  
Boyle’S Law

The second virial coefficients of binary mixtures of chloroform with methyl formate, n -propyl formate, methyl acetate, ethyl acetate and diethylamine have been measured in a ‘Boyle’s law apparatus’ at temperatures between 50 and 95 °C. The measured values are consistently higher than predicted by the theory of corresponding states, and a quantitative interpretation is proposed, based on the hypothesis that the esters and amine are partially dimerized and are involved in association with the chloroform by hydrogen bonding. A linear relation is shown to exist between the heats and entropies of association for the various mixtures, and the theoretical significance of this is discussed. There is some evidence that hydrogen bonds are formed through the alkoxyl oxygen by formate esters and through the carbonyl oxygen by acetate esters. The paper includes data on the second virial coefficient for the pure esters and for ethyl formate and methyl propionate.

scholarly journals Computational modelling of solvent effects in a prolific solvatomorphic porous organic cage

2018 ◽  
Vol 211 ◽  
pp. 383-399 ◽  
Author(s):  
David P. McMahon ◽  
Andrew Stephenson ◽  
Samantha Y. Chong ◽  
Marc A. Little ◽  
James T. A. Jones ◽  
...  
Keyword(s):  
Crystal Structures ◽  
Solvent Effects ◽  
Computational Modelling ◽  
Computational Approach ◽  
Effect Of Solvent

A computational approach has been developed to assess the effect of solvent stabilisation on the predicted crystal structures of a porous organic cage.

scholarly journals Functional group interaction profiles: a general treatment of solvent effects on non-covalent interactions

2020 ◽  
Vol 11 (17) ◽  
pp. 4456-4466 ◽  
Author(s):  
Mark D. Driver ◽  
Mark J. Williamson ◽  
Joanne L. Cook ◽  
Christopher A. Hunter
Keyword(s):  
Free Energy ◽  
Solvent Effects ◽  
Functional Group ◽  
Group Interaction ◽  
General Treatment ◽  
Effect Of Solvent ◽  
Non Covalent Interactions ◽  
Covalent Interactions ◽  
Quantitative Tool

Functional group interaction profiles are a quantitative tool for predicting the effect of solvent on the free energy changes associated with non-covalent interactions.

selective methyl formate homologation into methyl acetate catalyzed by rhodium complexes

1990 ◽  
Vol 60 (3) ◽  
pp. L15-L22 ◽  
Author(s):  
Serge Melloul ◽  
Bruno Seuillet ◽  
Yves Castanet ◽  
André Mortreux ◽  
Francis Petit
Keyword(s):  
Methyl Acetate ◽  
Methyl Formate ◽  
Rhodium Complexes

scholarly journals Linear Correlation Models for the Redox Potential of Organic Molecules in Aqueous Solutions

2019 ◽  
Author(s):  
Jessica C. Ortiz-Rodríguez ◽  
Juan A. Santana ◽  
Dalvin Méndez-Hernández
Keyword(s):  
Aqueous Solutions ◽  
Solvent Effects ◽  
Linear Correlation ◽  
Correlation Coefficients ◽  
Energy Difference ◽  
Orbital Energy ◽  
Difference Approximation ◽  
Redox Potentials ◽  
Correlation Models ◽  
Solvent Model

<p>In this study we use the molecular orbital energy approximation (MOEA) and the energy difference approximation (EDA) to build linear correlation models for the redox potentials of 53 organic compounds in aqueous solutions. The molecules evaluated include nitroxides, phenols and amines. Both the MOEA and EDA methods yield similar correlation models, however the MOEA method is less computationally expensive. Correlation coefficients (R2) below 0.3 and mean absolute errors above 0.25 V were found for correlation models built without solvent effects. When explicit water molecules and a continuum solvent model are added to the calculations, correlation coefficients close to 0.8 are reached and mean absolute errors below 0.18 V are obtained. The incorporation of solvent effects is necessary for good correlation models, particularly for redox processes of charged molecules in aqueous solutions. A comparison of the correlation models from different methodologies is provided.<br></p>

Solvent effects on the adiabatic free energy difference between the ground and excited states of methylindole in water

1991 ◽  
Vol 95 (18) ◽  
pp. 6756-6758 ◽  
Author(s):  
Ronald M. Levy ◽  
John D. Westbrook ◽  
Douglas B. Kitchen ◽  
Karsten Krogh-Jespersen
Keyword(s):  
Free Energy ◽  
Excited States ◽  
Solvent Effects ◽  
Energy Difference ◽  
Free Energy Difference
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