Study of Solvent Effects on the Protonation of Functional Group of Disubstituted Anilines: Factor Analysis Applied to the Correlation between Protonation Constants and Solvatochromic Parameters in Ethanol–Water Mixtures

2005 ◽  
Vol 136 (12) ◽  
pp. 1993-2006 ◽  
Author(s):  
Yüksel Altun
Keyword(s):  
Factor Analysis ◽  
Solvent Effects ◽  
Functional Group ◽  
Protonation Constants ◽  
Solvatochromic Parameters

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.

Interpretation of Hydroxylic Solvent Effects Based on Correlations with Solvent Parameters. Reaction of Et3N with EtI

1994 ◽  
Vol 59 (4) ◽  
pp. 898-904 ◽  
Author(s):  
António R. T. Calado ◽  
Lídia M. V. Pinheiro ◽  
Lídia M. P. C. Albuquerque ◽  
Raquel M. C. Goncalves ◽  
Martí Rosés ◽  
...  
Keyword(s):  
Energy Density ◽  
Linear Regression ◽  
Multiple Linear Regression ◽  
Solvent Effects ◽  
Rate Constants ◽  
Cohesive Energy ◽  
Regression Equations ◽  
Solvatochromic Parameters ◽  
Cohesive Energy Density ◽  
Solvent Parameters

Hydroxylic solvent effects on 20 rate constants, k, of the Menschutkin reaction of Et3N with EtI are unravelled and rationalized by means of multiple linear regression equations. To perform this analysis new k values in 2 mono- and 9 dialcohols are obtained. New values are also presented for the Kamlet and Taft solvatochromic parameters π*, α and β of 1-hexanol. The results show that the solvent dipolarity, polarizability and cohesive energy density are the main properties influencing the reactivity, for the set of studied solvents.

Solvent effect - Classification of parameters describing influence of solvents

1983 ◽  
Vol 48 (11) ◽  
pp. 3287-3306 ◽  
Author(s):  
Petr Svoboda ◽  
Oldřich Pytela ◽  
Miroslav Večeřa
Keyword(s):  
Factor Analysis ◽  
Solvent Effect ◽  
Solvent Effects ◽  
Reaction Mechanisms ◽  
Chemical Processes ◽  
Point Of View ◽  
Regression Coefficients ◽  
Orthogonal Set ◽  
Influence Of Solvents

On the basis of factor analysis of data matrices containing 35 empirical and non-empirical parameters for 85 solvents (or a limited matrix of 20 parameters for 51 solvents), an orthogonal set of parameters with normed normal distribution has been suggested which characterizes influence of the solvents on chemical processes. A four-parameter equation has been suggested for description of the solvent effect in the form A = A0 + aAP + bBP + eEP + pPP, where AP, BP, EP, PP are newly introduced parameters expressing individual types of interactions between solvent and solute. A comparison has been carried out of these parameters with those defined earlier. The new set of parameters was tested with 22 examples taken from literature. The correlations obtained show higher or comparable agreement as compared with those carried out earlier. Values of the regression coefficients make it possible to discuss the reaction mechanisms from the point of view of solvent effects.

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