MonographDOI
Solvents and Solvent Effects in Organic Chemistry.
TLDR
In this article, Solvent effects on acid/base equilibria and Tautomeric Equilibria have been investigated in terms of acid-base behavior and specific Solute/Solvent interactions.Abstract:
INTRODUCTION SOLUTE-SOLVENT INTERACTIONS Solutions Intermolecular Forces Solvation Preferential Solvation Micellar Solvation (Solubilization) Ionization and Dissociation CLASSIFICATION OF SOLVENTS Classification of Solvents According to Chemical Constitution Classification of Solvents Using Physical Constants Classification of Solvents in Terms of Acid-Base Behaviour Classification of Solvents in Terms of Specific Solute/Solvent Interactions Classification of Solvents Using Multivariate Statistical Methods SOLVENT EFFECTS ON THE POSITION OF HOMOGENEOUS CHEMICAL EQUILIBRIA General Remarks Solvent Effects on Acid/Base Equilibria Solvent Effects on Tautomeric Equilibria Solvent Effects on other Equilibria SOLVENT EFFECTS ON THE RATES OF HOMOGENEOUS CHEMICAL REACTIONS General Remarks Gas-Phase Reactivities Qualitative Theory of Solvent Effects on Reaction Rates Quantitative Theories of Solvent Effects on Reaction Rates Specific Solvation Effects on Reaction Rates SOLVENT EFFECTS ON THE ABSORPTION SPECTRA OF ORGANIC COMPOUNDS General Remarks Solvent Effects on UV/Vis Spectra Solvent Effects on Infrared Spectra Solvent Effects on Electron Spin Resonance Spectra Solvent Effects on Nuclear Magnetic Resonance Spectra EMPIRICAL PARAMETERS OF SOLVENT POLARITY Linear Gibbs Energy Relationships Empirical Parameters of Solvent Polarity from Equilibrium Measurements Empirical Parameters of Solvent Polarity from Kinetic Measurements Empirical Parameters of Solvent Polarity from Spectroscopic Measurements Empirical Parameters of Solvent Polarity from Other Measurements Interrelation and Application of Solvent Polarity Parameters Multiparameter Approaches SOLVENTS AND GREEN CHEMISTRY Green Chemistry Reduction of Solvent Use Green Solvent Selection Non-Traditional Solvents Outlook APPENDIX: PROPERTIES, PURIFICATION, AND USE OF ORGANIC SOLVENTS Physical Properties Purification of Organic Solvents Spectroscopic Solvents Solvents as Reaction Media Solvents for Recrystallization Solvents for Extraction and Partitioning (Distribution) Solvents for Adsorption Chromatography Solvents for Acid/Base Titrations in Non-Aqueous Media Solvents for Electrochemistry Toxicity of Organic Solventsread more
Citations
More filters
Journal ArticleDOI
Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings
TL;DR: Experimental and computational approaches to estimate solubility and permeability in discovery and development settings are described in this article, where the rule of 5 is used to predict poor absorption or permeability when there are more than 5 H-bond donors, 10 Hbond acceptors, and the calculated Log P (CLogP) is greater than 5 (or MlogP > 415).
Journal ArticleDOI
Chemistry with ADF
G. te Velde,F.M. Bickelhaupt,Evert Jan Baerends,C. Fonseca Guerra,S. J. A. van Gisbergen,J.G. Snijders,T. Ziegler +6 more
TL;DR: The “Activation‐strain TS interaction” (ATS) model of chemical reactivity is reviewed as a conceptual framework for understanding how activation barriers of various types of reaction mechanisms arise and how they may be controlled, for example, in organic chemistry or homogeneous catalysis.
Journal ArticleDOI
Energies, structures, and electronic properties of molecules in solution with the C-PCM solvation model.
TL;DR: The conductor‐like solvation model, as developed in the framework of the polarizable continuum model (PCM), has been reformulated and newly implemented in order to compute energies, geometric structures, harmonic frequencies, and electronic properties in solution for any chemical system that can be studied in vacuo.
Journal ArticleDOI
Solvatochromic Dyes as Solvent Polarity Indicators
TL;DR: In this paper, a review compiles positively and negatively solvatochromic compounds which have been used to establish empirical scales of solvent polarity by means of UV/vis/near-IR spectroscopic measurements in solution.