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Chemistry in alternative reaction media [[electronic resource] /] / Dave J. Adams, Paul J. Dyson, and Stewart J. Tavener
Chemistry in alternative reaction media [[electronic resource] /] / Dave J. Adams, Paul J. Dyson, and Stewart J. Tavener
Autore Adams Dave J
Pubbl/distr/stampa Chichester, West Sussex, England ; ; Hoboken, NJ, : J. Wiley, c2004
Descrizione fisica 1 online resource (269 p.)
Disciplina 541.39
Altri autori (Persone) DysonPaul J
TavenerStewart J
Soggetto topico Solvents
Solvation
Chemical reactions
Chemical kinetics
Soggetto genere / forma Electronic books.
ISBN 0-470-86966-6
9786610238927
0-470-49123-X
0-471-49848-3
1-280-23892-5
Formato Materiale a stampa
Livello bibliografico Monografia
Lingua di pubblicazione eng
Nota di contenuto Chemistry In Alternative Reaction Media; CONTENTS; Preface; Abbreviations and Acronyms; 1 Chemistry in Alternative Reaction Media; 1.1 Economic and Political Considerations; 1.2 Why Do Things Dissolve?; 1.3 Solvent Properties and Solvent Classification; 1.3.1 Density; 1.3.2 Mass Transport; 1.3.3 Boiling Point, Melting Point and Volatility; 1.3.4 Solvents as Heat-Transfer Media; 1.3.5 Cohesive Pressure, Internal Pressure, and Solubility Parameter; 1.4 Solvent Polarity; 1.4.1 Dipole Moment and Dispersive Forces; 1.4.2 Dielectric Constant; 1.4.3 Electron Pair Donor and Acceptor Numbers
1.4.4 Empirical Polarity Scales1.4.5 E(N)(T) and E(T)(30) Parameters; 1.4.6 Kamlet-Taft Parameters; 1.4.7 Hydrogen Bond Donor (HBD) and Hydrogen Bond Acceptor (HBA) Solvents; 1.5 The Effect of Solvent Polarity on Chemical Systems; 1.5.1 The Effect of Solvent Polarity on Chemical Reactions; 1.5.2 The Effect of Solvent Polarity on Equilibria; 1.6 What is Required from Alternative Solvent Strategies?; References; 2 Multiphasic Solvent Systems; 2.1 An Introduction to Multiphasic Chemistry; 2.1.1 The Traditional Biphasic Approach; 2.1.2 Temperature Dependent Solvent Systems
2.1.3 Single- to Two-Phase Systems2.1.4 Multiphasic Systems; 2.2 Solvent Combinations; 2.2.1 Water; 2.2.2 Fluorous Solvents; 2.2.3 Ionic Liquids; 2.2.4 Supercritical Fluids and Other Solvent Combinations; 2.3 Benefits and Problems Associated with Multiphasic Systems; 2.3.1 Partially Miscible Liquids; 2.4 Kinetics of Homogeneous Reactions; 2.4.1 Rate is Independent of Stoichiometry; 2.4.2 Rate is Determined by the Probability of Reactants Meeting; 2.4.3 Rate is Measured by the Concentration of the Reagents; 2.4.4 Catalysed Systems; 2.5 Kinetics of Biphasic Reactions
2.5.1 The Concentration of Reactants in Each Phase is Affected by Diffusion2.5.2 The Concentration of the Reactants and Products in the Reacting Phase is Determined by Their Partition Coefficients; 2.5.3 The Partition Coefficients of the Reactants and Products May Alter the Position of the Equilibrium; 2.5.4 Effect of Diffusion on Rate; 2.5.5 Determining the Rate of a Reaction in a Biphasic System; 2.6 Conclusions; References; 3 Reactions in Fluorous Media; 3.1 Introduction; 3.2 Properties of Perfluorinated Solvents; 3.3 Designing Molecules for Fluorous Compatibility
3.4 Probing the Effect of Perfluoroalkylation on Ligand Properties3.5 Partition Coefficients; 3.6 Liquid-Liquid Extractions; 3.7 Solid Separations; 3.8 Conclusions; References; 4 Ionic Liquids; 4.1 Introduction; 4.1.1 The Cations and Anions; 4.1.2 Synthesis of Ionic Liquids; 4.2 Physical Properties of Ionic Liquids; 4.3 Benefits and Problems Associated with Using Ionic Liquids in Synthesis; 4.4 Catalyst Design; 4.5 Conclusions; References; 5 Reactions in Water; 5.1 The Structure and Properties of Water; 5.1.1 The Structure of Water; 5.1.2 Near-Critical Water; 5.1.3 The Hydrophobic Effect
5.1.4 The Salt Effect
Record Nr. UNINA-9910132371303321
Adams Dave J  
Chichester, West Sussex, England ; ; Hoboken, NJ, : J. Wiley, c2004
Materiale a stampa
Lo trovi qui: Univ. Federico II
Opac: Controlla la disponibilità qui
Chemistry in alternative reaction media [[electronic resource] /] / Dave J. Adams, Paul J. Dyson, and Stewart J. Tavener
Chemistry in alternative reaction media [[electronic resource] /] / Dave J. Adams, Paul J. Dyson, and Stewart J. Tavener
Autore Adams Dave J
Pubbl/distr/stampa Chichester, West Sussex, England ; ; Hoboken, NJ, : J. Wiley, c2004
Descrizione fisica 1 online resource (269 p.)
Disciplina 541.39
Altri autori (Persone) DysonPaul J
TavenerStewart J
Soggetto topico Solvents
Solvation
Chemical reactions
Chemical kinetics
ISBN 0-470-86966-6
9786610238927
0-470-49123-X
0-471-49848-3
1-280-23892-5
Formato Materiale a stampa
Livello bibliografico Monografia
Lingua di pubblicazione eng
Nota di contenuto Chemistry In Alternative Reaction Media; CONTENTS; Preface; Abbreviations and Acronyms; 1 Chemistry in Alternative Reaction Media; 1.1 Economic and Political Considerations; 1.2 Why Do Things Dissolve?; 1.3 Solvent Properties and Solvent Classification; 1.3.1 Density; 1.3.2 Mass Transport; 1.3.3 Boiling Point, Melting Point and Volatility; 1.3.4 Solvents as Heat-Transfer Media; 1.3.5 Cohesive Pressure, Internal Pressure, and Solubility Parameter; 1.4 Solvent Polarity; 1.4.1 Dipole Moment and Dispersive Forces; 1.4.2 Dielectric Constant; 1.4.3 Electron Pair Donor and Acceptor Numbers
1.4.4 Empirical Polarity Scales1.4.5 E(N)(T) and E(T)(30) Parameters; 1.4.6 Kamlet-Taft Parameters; 1.4.7 Hydrogen Bond Donor (HBD) and Hydrogen Bond Acceptor (HBA) Solvents; 1.5 The Effect of Solvent Polarity on Chemical Systems; 1.5.1 The Effect of Solvent Polarity on Chemical Reactions; 1.5.2 The Effect of Solvent Polarity on Equilibria; 1.6 What is Required from Alternative Solvent Strategies?; References; 2 Multiphasic Solvent Systems; 2.1 An Introduction to Multiphasic Chemistry; 2.1.1 The Traditional Biphasic Approach; 2.1.2 Temperature Dependent Solvent Systems
2.1.3 Single- to Two-Phase Systems2.1.4 Multiphasic Systems; 2.2 Solvent Combinations; 2.2.1 Water; 2.2.2 Fluorous Solvents; 2.2.3 Ionic Liquids; 2.2.4 Supercritical Fluids and Other Solvent Combinations; 2.3 Benefits and Problems Associated with Multiphasic Systems; 2.3.1 Partially Miscible Liquids; 2.4 Kinetics of Homogeneous Reactions; 2.4.1 Rate is Independent of Stoichiometry; 2.4.2 Rate is Determined by the Probability of Reactants Meeting; 2.4.3 Rate is Measured by the Concentration of the Reagents; 2.4.4 Catalysed Systems; 2.5 Kinetics of Biphasic Reactions
2.5.1 The Concentration of Reactants in Each Phase is Affected by Diffusion2.5.2 The Concentration of the Reactants and Products in the Reacting Phase is Determined by Their Partition Coefficients; 2.5.3 The Partition Coefficients of the Reactants and Products May Alter the Position of the Equilibrium; 2.5.4 Effect of Diffusion on Rate; 2.5.5 Determining the Rate of a Reaction in a Biphasic System; 2.6 Conclusions; References; 3 Reactions in Fluorous Media; 3.1 Introduction; 3.2 Properties of Perfluorinated Solvents; 3.3 Designing Molecules for Fluorous Compatibility
3.4 Probing the Effect of Perfluoroalkylation on Ligand Properties3.5 Partition Coefficients; 3.6 Liquid-Liquid Extractions; 3.7 Solid Separations; 3.8 Conclusions; References; 4 Ionic Liquids; 4.1 Introduction; 4.1.1 The Cations and Anions; 4.1.2 Synthesis of Ionic Liquids; 4.2 Physical Properties of Ionic Liquids; 4.3 Benefits and Problems Associated with Using Ionic Liquids in Synthesis; 4.4 Catalyst Design; 4.5 Conclusions; References; 5 Reactions in Water; 5.1 The Structure and Properties of Water; 5.1.1 The Structure of Water; 5.1.2 Near-Critical Water; 5.1.3 The Hydrophobic Effect
5.1.4 The Salt Effect
Record Nr. UNINA-9910830067603321
Adams Dave J  
Chichester, West Sussex, England ; ; Hoboken, NJ, : J. Wiley, c2004
Materiale a stampa
Lo trovi qui: Univ. Federico II
Opac: Controlla la disponibilità qui
Chemistry in alternative reaction media [[electronic resource] /] / Dave J. Adams, Paul J. Dyson, and Stewart J. Tavener
Chemistry in alternative reaction media [[electronic resource] /] / Dave J. Adams, Paul J. Dyson, and Stewart J. Tavener
Autore Adams Dave J
Pubbl/distr/stampa Chichester, West Sussex, England ; ; Hoboken, NJ, : J. Wiley, c2004
Descrizione fisica 1 online resource (269 p.)
Disciplina 541.39
Altri autori (Persone) DysonPaul J
TavenerStewart J
Soggetto topico Solvents
Solvation
Chemical reactions
Chemical kinetics
ISBN 0-470-86966-6
9786610238927
0-470-49123-X
0-471-49848-3
1-280-23892-5
Formato Materiale a stampa
Livello bibliografico Monografia
Lingua di pubblicazione eng
Nota di contenuto Chemistry In Alternative Reaction Media; CONTENTS; Preface; Abbreviations and Acronyms; 1 Chemistry in Alternative Reaction Media; 1.1 Economic and Political Considerations; 1.2 Why Do Things Dissolve?; 1.3 Solvent Properties and Solvent Classification; 1.3.1 Density; 1.3.2 Mass Transport; 1.3.3 Boiling Point, Melting Point and Volatility; 1.3.4 Solvents as Heat-Transfer Media; 1.3.5 Cohesive Pressure, Internal Pressure, and Solubility Parameter; 1.4 Solvent Polarity; 1.4.1 Dipole Moment and Dispersive Forces; 1.4.2 Dielectric Constant; 1.4.3 Electron Pair Donor and Acceptor Numbers
1.4.4 Empirical Polarity Scales1.4.5 E(N)(T) and E(T)(30) Parameters; 1.4.6 Kamlet-Taft Parameters; 1.4.7 Hydrogen Bond Donor (HBD) and Hydrogen Bond Acceptor (HBA) Solvents; 1.5 The Effect of Solvent Polarity on Chemical Systems; 1.5.1 The Effect of Solvent Polarity on Chemical Reactions; 1.5.2 The Effect of Solvent Polarity on Equilibria; 1.6 What is Required from Alternative Solvent Strategies?; References; 2 Multiphasic Solvent Systems; 2.1 An Introduction to Multiphasic Chemistry; 2.1.1 The Traditional Biphasic Approach; 2.1.2 Temperature Dependent Solvent Systems
2.1.3 Single- to Two-Phase Systems2.1.4 Multiphasic Systems; 2.2 Solvent Combinations; 2.2.1 Water; 2.2.2 Fluorous Solvents; 2.2.3 Ionic Liquids; 2.2.4 Supercritical Fluids and Other Solvent Combinations; 2.3 Benefits and Problems Associated with Multiphasic Systems; 2.3.1 Partially Miscible Liquids; 2.4 Kinetics of Homogeneous Reactions; 2.4.1 Rate is Independent of Stoichiometry; 2.4.2 Rate is Determined by the Probability of Reactants Meeting; 2.4.3 Rate is Measured by the Concentration of the Reagents; 2.4.4 Catalysed Systems; 2.5 Kinetics of Biphasic Reactions
2.5.1 The Concentration of Reactants in Each Phase is Affected by Diffusion2.5.2 The Concentration of the Reactants and Products in the Reacting Phase is Determined by Their Partition Coefficients; 2.5.3 The Partition Coefficients of the Reactants and Products May Alter the Position of the Equilibrium; 2.5.4 Effect of Diffusion on Rate; 2.5.5 Determining the Rate of a Reaction in a Biphasic System; 2.6 Conclusions; References; 3 Reactions in Fluorous Media; 3.1 Introduction; 3.2 Properties of Perfluorinated Solvents; 3.3 Designing Molecules for Fluorous Compatibility
3.4 Probing the Effect of Perfluoroalkylation on Ligand Properties3.5 Partition Coefficients; 3.6 Liquid-Liquid Extractions; 3.7 Solid Separations; 3.8 Conclusions; References; 4 Ionic Liquids; 4.1 Introduction; 4.1.1 The Cations and Anions; 4.1.2 Synthesis of Ionic Liquids; 4.2 Physical Properties of Ionic Liquids; 4.3 Benefits and Problems Associated with Using Ionic Liquids in Synthesis; 4.4 Catalyst Design; 4.5 Conclusions; References; 5 Reactions in Water; 5.1 The Structure and Properties of Water; 5.1.1 The Structure of Water; 5.1.2 Near-Critical Water; 5.1.3 The Hydrophobic Effect
5.1.4 The Salt Effect
Record Nr. UNINA-9910840693203321
Adams Dave J  
Chichester, West Sussex, England ; ; Hoboken, NJ, : J. Wiley, c2004
Materiale a stampa
Lo trovi qui: Univ. Federico II
Opac: Controlla la disponibilità qui
Continuum solvation models in chemical physics [[electronic resource] ] : from theory to applications / / edited by Benedetta Mennucci and Roberto Cammi
Continuum solvation models in chemical physics [[electronic resource] ] : from theory to applications / / edited by Benedetta Mennucci and Roberto Cammi
Pubbl/distr/stampa Chichester, England ; ; Hoboken, NJ, : John Wiley & Sons, c2007
Descrizione fisica 1 online resource (643 p.)
Disciplina 541.34
541/.34
Altri autori (Persone) MennucciBenedetta
CammiRoberto
Soggetto topico Solvation
Chemistry, Physical and theoretical
Soggetto genere / forma Electronic books.
ISBN 1-281-31815-9
9786611318154
0-470-51523-6
0-470-51522-8
Formato Materiale a stampa
Livello bibliografico Monografia
Lingua di pubblicazione eng
Nota di contenuto Continuum Solvation Models in Chemical Physics; Contents; Contributors; Preface; 1 Modern Theories of Continuum Models; 1.1 The Physical Model (Jacopo Tomasi); 1.2 Integral Equation Approaches for Continuum Models (Eric Cancès); 1.3 Cavity Surfaces and their Discretization (Christian Silvio Pomelli); 1.4 A Lagrangian Formulation for Continuum Models (Marco Caricato, Giovanni Scalmani and Michael J. Frisch); 1.5 The Quantum Mechanical Formulation of Continuum Models (Roberto Cammi); 1.6 Nonlocal Solvation Theories (Michail V. Basilevsky and Gennady N. Chuev)
1.7 Continuum Models for Excited States (Benedetta Mennucci)2 Properties and Spectroscopies; 2.1 Computational Modelling of the Solvent-Solute Effect on NMR Molecular Parameters by a Polarizable Continuum Model (Joanna Sadlej and Magdalena Pecul); 2.2 EPR Spectra of Organic Free Radicals in Solution from an Integrated Computational Approach (Vincenzo Barone, Paola Cimino and Michele Pavone); 2.3 Continuum Solvation Approaches to Vibrational Properties (Chiara Cappelli); 2.4 Vibrational Circular Dichroism (Philip J. Stephens and Frank J. Devlin)
2.5 Solvent Effects on Natural Optical Activity (Magdalena Pecul and Kenneth Ruud)2.6 Raman Optical Activity (Werner Hug); 2.7 Macroscopic Nonlinear Optical Properties from Cavity Models (Roberto Cammi and Benedetta Mennucci); 2.8 Birefringences in Liquids (Antonio Rizzo); 2.9 Anisotropic Fluids (Alberta Ferrarini); 2.10 Homogeneous and Heterogeneous Solvent Models for Nonlinear Optical Properties (Hans Ågren and Kurt V. Mikkelsen); 2.11 Molecules at Surfaces and Interfaces (Stefano Corni and Luca Frediani); 3 Chemical Reactivity in the Ground and the Excited State
3.1 First and Second Derivatives of the Free Energy in Solution (Maurizio Cossi and Nadia Rega)3.2 Solvent Effects in Chemical Equilibria (Ignacio Soteras, Damián Blanco, Oscar Huertas, Axel Bidon-Chanal and F. Javier Luque); 3.3 Transition State Theory and Chemical Reaction Dynamics in Solution (Donald G. Truhlar and Josefredo R. Pliego Jr.); 3.4 Solvation Dynamics (Branka M. Ladanyi); 3.5 The Role of Solvation in Electron Transfer: Theoretical and Computational Aspects (Marshall D. Newton)
3.6 Electron-driven Proton Transfer Processes in the Solvation of Excited States (Wolfgang Domcke and Andrzej L. Sobolewski)3.7 Nonequilibrium Solvation and Conical Intersections (Damien Laage, Irene Burghardt and James T. Hynes); 3.8 Photochemistry in Condensed Phase (Maurizio Persico and Giovanni Granucci); 3.9 Excitation Energy Transfer and the Role of the Refractive Index (Vanessa M. Huxter and Gregory D. Scholes); 3.10 Modelling Solvent Effects in Photoinduced Energy and Electron Transfers: the Electronic Coupling (Carles Curutchet); 4 Beyond the Continuum Approach
4.1 Conformational Sampling in Solution (Modesto Orozco, Ivan Marchán and Ignacio Soteras)
Record Nr. UNINA-9910144262803321
Chichester, England ; ; Hoboken, NJ, : John Wiley & Sons, c2007
Materiale a stampa
Lo trovi qui: Univ. Federico II
Opac: Controlla la disponibilità qui
Continuum solvation models in chemical physics [[electronic resource] ] : from theory to applications / / edited by Benedetta Mennucci and Roberto Cammi
Continuum solvation models in chemical physics [[electronic resource] ] : from theory to applications / / edited by Benedetta Mennucci and Roberto Cammi
Pubbl/distr/stampa Chichester, England ; ; Hoboken, NJ, : John Wiley & Sons, c2007
Descrizione fisica 1 online resource (643 p.)
Disciplina 541.34
541/.34
Altri autori (Persone) MennucciBenedetta
CammiRoberto
Soggetto topico Solvation
Chemistry, Physical and theoretical
ISBN 1-281-31815-9
9786611318154
0-470-51523-6
0-470-51522-8
Formato Materiale a stampa
Livello bibliografico Monografia
Lingua di pubblicazione eng
Nota di contenuto Continuum Solvation Models in Chemical Physics; Contents; Contributors; Preface; 1 Modern Theories of Continuum Models; 1.1 The Physical Model (Jacopo Tomasi); 1.2 Integral Equation Approaches for Continuum Models (Eric Cancès); 1.3 Cavity Surfaces and their Discretization (Christian Silvio Pomelli); 1.4 A Lagrangian Formulation for Continuum Models (Marco Caricato, Giovanni Scalmani and Michael J. Frisch); 1.5 The Quantum Mechanical Formulation of Continuum Models (Roberto Cammi); 1.6 Nonlocal Solvation Theories (Michail V. Basilevsky and Gennady N. Chuev)
1.7 Continuum Models for Excited States (Benedetta Mennucci)2 Properties and Spectroscopies; 2.1 Computational Modelling of the Solvent-Solute Effect on NMR Molecular Parameters by a Polarizable Continuum Model (Joanna Sadlej and Magdalena Pecul); 2.2 EPR Spectra of Organic Free Radicals in Solution from an Integrated Computational Approach (Vincenzo Barone, Paola Cimino and Michele Pavone); 2.3 Continuum Solvation Approaches to Vibrational Properties (Chiara Cappelli); 2.4 Vibrational Circular Dichroism (Philip J. Stephens and Frank J. Devlin)
2.5 Solvent Effects on Natural Optical Activity (Magdalena Pecul and Kenneth Ruud)2.6 Raman Optical Activity (Werner Hug); 2.7 Macroscopic Nonlinear Optical Properties from Cavity Models (Roberto Cammi and Benedetta Mennucci); 2.8 Birefringences in Liquids (Antonio Rizzo); 2.9 Anisotropic Fluids (Alberta Ferrarini); 2.10 Homogeneous and Heterogeneous Solvent Models for Nonlinear Optical Properties (Hans Ågren and Kurt V. Mikkelsen); 2.11 Molecules at Surfaces and Interfaces (Stefano Corni and Luca Frediani); 3 Chemical Reactivity in the Ground and the Excited State
3.1 First and Second Derivatives of the Free Energy in Solution (Maurizio Cossi and Nadia Rega)3.2 Solvent Effects in Chemical Equilibria (Ignacio Soteras, Damián Blanco, Oscar Huertas, Axel Bidon-Chanal and F. Javier Luque); 3.3 Transition State Theory and Chemical Reaction Dynamics in Solution (Donald G. Truhlar and Josefredo R. Pliego Jr.); 3.4 Solvation Dynamics (Branka M. Ladanyi); 3.5 The Role of Solvation in Electron Transfer: Theoretical and Computational Aspects (Marshall D. Newton)
3.6 Electron-driven Proton Transfer Processes in the Solvation of Excited States (Wolfgang Domcke and Andrzej L. Sobolewski)3.7 Nonequilibrium Solvation and Conical Intersections (Damien Laage, Irene Burghardt and James T. Hynes); 3.8 Photochemistry in Condensed Phase (Maurizio Persico and Giovanni Granucci); 3.9 Excitation Energy Transfer and the Role of the Refractive Index (Vanessa M. Huxter and Gregory D. Scholes); 3.10 Modelling Solvent Effects in Photoinduced Energy and Electron Transfers: the Electronic Coupling (Carles Curutchet); 4 Beyond the Continuum Approach
4.1 Conformational Sampling in Solution (Modesto Orozco, Ivan Marchán and Ignacio Soteras)
Record Nr. UNINA-9910830865203321
Chichester, England ; ; Hoboken, NJ, : John Wiley & Sons, c2007
Materiale a stampa
Lo trovi qui: Univ. Federico II
Opac: Controlla la disponibilità qui
Continuum solvation models in chemical physics [[electronic resource] ] : from theory to applications / / edited by Benedetta Mennucci and Roberto Cammi
Continuum solvation models in chemical physics [[electronic resource] ] : from theory to applications / / edited by Benedetta Mennucci and Roberto Cammi
Pubbl/distr/stampa Chichester, England ; ; Hoboken, NJ, : John Wiley & Sons, c2007
Descrizione fisica 1 online resource (643 p.)
Disciplina 541.34
541/.34
Altri autori (Persone) MennucciBenedetta
CammiRoberto
Soggetto topico Solvation
Chemistry, Physical and theoretical
ISBN 1-281-31815-9
9786611318154
0-470-51523-6
0-470-51522-8
Formato Materiale a stampa
Livello bibliografico Monografia
Lingua di pubblicazione eng
Nota di contenuto Continuum Solvation Models in Chemical Physics; Contents; Contributors; Preface; 1 Modern Theories of Continuum Models; 1.1 The Physical Model (Jacopo Tomasi); 1.2 Integral Equation Approaches for Continuum Models (Eric Cancès); 1.3 Cavity Surfaces and their Discretization (Christian Silvio Pomelli); 1.4 A Lagrangian Formulation for Continuum Models (Marco Caricato, Giovanni Scalmani and Michael J. Frisch); 1.5 The Quantum Mechanical Formulation of Continuum Models (Roberto Cammi); 1.6 Nonlocal Solvation Theories (Michail V. Basilevsky and Gennady N. Chuev)
1.7 Continuum Models for Excited States (Benedetta Mennucci)2 Properties and Spectroscopies; 2.1 Computational Modelling of the Solvent-Solute Effect on NMR Molecular Parameters by a Polarizable Continuum Model (Joanna Sadlej and Magdalena Pecul); 2.2 EPR Spectra of Organic Free Radicals in Solution from an Integrated Computational Approach (Vincenzo Barone, Paola Cimino and Michele Pavone); 2.3 Continuum Solvation Approaches to Vibrational Properties (Chiara Cappelli); 2.4 Vibrational Circular Dichroism (Philip J. Stephens and Frank J. Devlin)
2.5 Solvent Effects on Natural Optical Activity (Magdalena Pecul and Kenneth Ruud)2.6 Raman Optical Activity (Werner Hug); 2.7 Macroscopic Nonlinear Optical Properties from Cavity Models (Roberto Cammi and Benedetta Mennucci); 2.8 Birefringences in Liquids (Antonio Rizzo); 2.9 Anisotropic Fluids (Alberta Ferrarini); 2.10 Homogeneous and Heterogeneous Solvent Models for Nonlinear Optical Properties (Hans Ågren and Kurt V. Mikkelsen); 2.11 Molecules at Surfaces and Interfaces (Stefano Corni and Luca Frediani); 3 Chemical Reactivity in the Ground and the Excited State
3.1 First and Second Derivatives of the Free Energy in Solution (Maurizio Cossi and Nadia Rega)3.2 Solvent Effects in Chemical Equilibria (Ignacio Soteras, Damián Blanco, Oscar Huertas, Axel Bidon-Chanal and F. Javier Luque); 3.3 Transition State Theory and Chemical Reaction Dynamics in Solution (Donald G. Truhlar and Josefredo R. Pliego Jr.); 3.4 Solvation Dynamics (Branka M. Ladanyi); 3.5 The Role of Solvation in Electron Transfer: Theoretical and Computational Aspects (Marshall D. Newton)
3.6 Electron-driven Proton Transfer Processes in the Solvation of Excited States (Wolfgang Domcke and Andrzej L. Sobolewski)3.7 Nonequilibrium Solvation and Conical Intersections (Damien Laage, Irene Burghardt and James T. Hynes); 3.8 Photochemistry in Condensed Phase (Maurizio Persico and Giovanni Granucci); 3.9 Excitation Energy Transfer and the Role of the Refractive Index (Vanessa M. Huxter and Gregory D. Scholes); 3.10 Modelling Solvent Effects in Photoinduced Energy and Electron Transfers: the Electronic Coupling (Carles Curutchet); 4 Beyond the Continuum Approach
4.1 Conformational Sampling in Solution (Modesto Orozco, Ivan Marchán and Ignacio Soteras)
Record Nr. UNINA-9910841247503321
Chichester, England ; ; Hoboken, NJ, : John Wiley & Sons, c2007
Materiale a stampa
Lo trovi qui: Univ. Federico II
Opac: Controlla la disponibilità qui
Ions in solution and their solvation / / Yizhak Marcus
Ions in solution and their solvation / / Yizhak Marcus
Autore Marcus Y.
Edizione [1st ed.]
Pubbl/distr/stampa Hoboken, New Jersey : , : Wiley, , 2015
Descrizione fisica 1 online resource (311 p.)
Disciplina 541.372
Soggetto topico Ionic solutions
Ions
Solution (Chemistry)
Solvation
ISBN 1-118-89227-5
1-118-89233-X
1-118-89230-5
Formato Materiale a stampa
Livello bibliografico Monografia
Lingua di pubblicazione eng
Nota di contenuto Title Page; Copyright Page; Contents; Preface; Chapter 1 Introduction; 1.1 THE SIGNIFICANCE AND PHENOMENOLOGY OF IONS IN SOLUTION; 1.2 LIST OF SYMBOLS AND ABBREVIATIONS; PRINCIPAL LATIN CHARACTERS; PRINCIPAL GREEK CHARACTERS; PRINCIPAL SUBSCRIPTS; PRINCIPAL SUPERSCRIPTS; Chapter 2 Ions and Their Properties; 2.1 IONS AS ISOLATED PARTICLES; 2.1.1 Bare Ions; 2.1.2 Ions in Clusters; 2.2 SIZES OF IONS; 2.3 IONS IN SOLUTION; 2.3.1 Thermodynamics of Ions in Aqueous Solutions; 2.3.1.1 Heat Capacities of Aqueous Ions; 2.3.1.2 Entropies of Aqueous Ions; 2.3.1.3 Enthalpies of Formation of Aqueous Ions
2.3.1.4 Gibbs Energies of Formation of Aqueous Ions 2.3.1.5 Ionic Molar Volumes in Aqueous Solutions; 2.3.2 Other Properties of Aqueous Ions; 2.3.2.1 Ionic Conductivities in Aqueous Solutions; 2.3.2.2 Ionic Self-Diffusion in Aqueous Solutions; 2.3.2.3 Ionic Effects on the Viscosity; 2.3.2.4 Ionic Effects on the Relaxation of NMR Signals; 2.3.2.5 Ionic Dielectric Decrements; 2.3.2.6 Ionic Effects on the Surface Tension; REFERENCES; Chapter 3 Solvents for Ions; 3.1 SOLVENT PROPERTIES THAT SUIT ION DISSOLUTION; 3.2 PHYSICAL PROPERTIES OF SOLVENTS; 3.2.1 Volumetric Properties
3.2.2 Thermodynamic Properties 3.2.3 Electrical, Optical, and Magnetic Properties; 3.2.4 Transport Properties; 3.3 CHEMICAL PROPERTIES OF SOLVENTS; 3.3.1 Structuredness; 3.3.2 Solvent Properties Related to Their Ion Solvating Ability; 3.3.2.1 Polarity; 3.3.2.2 Electron Pair Donicity and Ability to Accept a Hydrogen Bond; 3.3.2.3 Hydrogen Bond Donicity and Electron Pair Acceptance; 3.3.2.4 Softness; 3.3.3 Solvents as Acids and Bases; 3.3.4 Miscibility with and Solubility in Water; 3.3.5 Spectroscopic and Electrochemical Windows; 3.4 PROPERTIES OF BINARY AQUEOUS COSOLVENT MIXTURES
3.4.1 Physical Properties of Binary Aqueous Mixtures with Cosolvents 3.4.1.1 Thermodynamic Properties of the Mixtures; 3.4.1.2 Some Electrical, Optical, and Transport Properties of the Mixtures; 3.4.2 Chemical Properties of Binary Aqueous Mixtures with Cosolvents; 3.4.2.1 Structuredness; 3.4.2.2 Properties Related to the Ion Solvating Ability; REFERENCES; Chapter 4 Ion Solvation in Neat Solvents; 4.1 THE SOLVATION PROCESS; 4.2 THERMODYNAMICS OF ION HYDRATION; 4.2.1 Gibbs Energies of Ion Hydration; 4.2.1.1 Accommodation of the Ion in a Cavity; 4.2.1.2 Electrostatic Interactions
4.2.2 Entropies of Ion Hydration 4.2.3 Enthalpies of Ion Hydration; 4.3 TRANSFER THERMODYNAMICS INTO NONAQUEOUS SOLVENTS; 4.3.1 Selection of an Extra-Thermodynamic Assumption; 4.3.2 Thermodynamics of Transfer of Ions into Nonaqueous Solvents; 4.3.2.1 Gibbs Energies of Transfer; 4.3.2.2 Enthalpies of Transfer; 4.3.2.3 Entropies of Transfer; 4.3.2.4 Ionic Heat Capacities in Nonaqueous Solvents; 4.3.2.5 Ionic Volumes in Nonaqueous Solvents; 4.4 THE STRUCTURE OF SOLVATED IONS; 4.4.1 Hydration Numbers from Diffraction Studies; 4.4.2 Hydration Numbers from Computer Simulations
4.4.3 Hydration Numbers from Bulk Properties
Record Nr. UNINA-9910131380603321
Marcus Y.  
Hoboken, New Jersey : , : Wiley, , 2015
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Ions in solution and their solvation / / Yizhak Marcus
Ions in solution and their solvation / / Yizhak Marcus
Autore Marcus Y.
Edizione [1st ed.]
Pubbl/distr/stampa Hoboken, New Jersey : , : Wiley, , 2015
Descrizione fisica 1 online resource (311 p.)
Disciplina 541.372
Soggetto topico Ionic solutions
Ions
Solution (Chemistry)
Solvation
ISBN 1-118-89227-5
1-118-89233-X
1-118-89230-5
Formato Materiale a stampa
Livello bibliografico Monografia
Lingua di pubblicazione eng
Nota di contenuto Title Page; Copyright Page; Contents; Preface; Chapter 1 Introduction; 1.1 THE SIGNIFICANCE AND PHENOMENOLOGY OF IONS IN SOLUTION; 1.2 LIST OF SYMBOLS AND ABBREVIATIONS; PRINCIPAL LATIN CHARACTERS; PRINCIPAL GREEK CHARACTERS; PRINCIPAL SUBSCRIPTS; PRINCIPAL SUPERSCRIPTS; Chapter 2 Ions and Their Properties; 2.1 IONS AS ISOLATED PARTICLES; 2.1.1 Bare Ions; 2.1.2 Ions in Clusters; 2.2 SIZES OF IONS; 2.3 IONS IN SOLUTION; 2.3.1 Thermodynamics of Ions in Aqueous Solutions; 2.3.1.1 Heat Capacities of Aqueous Ions; 2.3.1.2 Entropies of Aqueous Ions; 2.3.1.3 Enthalpies of Formation of Aqueous Ions
2.3.1.4 Gibbs Energies of Formation of Aqueous Ions 2.3.1.5 Ionic Molar Volumes in Aqueous Solutions; 2.3.2 Other Properties of Aqueous Ions; 2.3.2.1 Ionic Conductivities in Aqueous Solutions; 2.3.2.2 Ionic Self-Diffusion in Aqueous Solutions; 2.3.2.3 Ionic Effects on the Viscosity; 2.3.2.4 Ionic Effects on the Relaxation of NMR Signals; 2.3.2.5 Ionic Dielectric Decrements; 2.3.2.6 Ionic Effects on the Surface Tension; REFERENCES; Chapter 3 Solvents for Ions; 3.1 SOLVENT PROPERTIES THAT SUIT ION DISSOLUTION; 3.2 PHYSICAL PROPERTIES OF SOLVENTS; 3.2.1 Volumetric Properties
3.2.2 Thermodynamic Properties 3.2.3 Electrical, Optical, and Magnetic Properties; 3.2.4 Transport Properties; 3.3 CHEMICAL PROPERTIES OF SOLVENTS; 3.3.1 Structuredness; 3.3.2 Solvent Properties Related to Their Ion Solvating Ability; 3.3.2.1 Polarity; 3.3.2.2 Electron Pair Donicity and Ability to Accept a Hydrogen Bond; 3.3.2.3 Hydrogen Bond Donicity and Electron Pair Acceptance; 3.3.2.4 Softness; 3.3.3 Solvents as Acids and Bases; 3.3.4 Miscibility with and Solubility in Water; 3.3.5 Spectroscopic and Electrochemical Windows; 3.4 PROPERTIES OF BINARY AQUEOUS COSOLVENT MIXTURES
3.4.1 Physical Properties of Binary Aqueous Mixtures with Cosolvents 3.4.1.1 Thermodynamic Properties of the Mixtures; 3.4.1.2 Some Electrical, Optical, and Transport Properties of the Mixtures; 3.4.2 Chemical Properties of Binary Aqueous Mixtures with Cosolvents; 3.4.2.1 Structuredness; 3.4.2.2 Properties Related to the Ion Solvating Ability; REFERENCES; Chapter 4 Ion Solvation in Neat Solvents; 4.1 THE SOLVATION PROCESS; 4.2 THERMODYNAMICS OF ION HYDRATION; 4.2.1 Gibbs Energies of Ion Hydration; 4.2.1.1 Accommodation of the Ion in a Cavity; 4.2.1.2 Electrostatic Interactions
4.2.2 Entropies of Ion Hydration 4.2.3 Enthalpies of Ion Hydration; 4.3 TRANSFER THERMODYNAMICS INTO NONAQUEOUS SOLVENTS; 4.3.1 Selection of an Extra-Thermodynamic Assumption; 4.3.2 Thermodynamics of Transfer of Ions into Nonaqueous Solvents; 4.3.2.1 Gibbs Energies of Transfer; 4.3.2.2 Enthalpies of Transfer; 4.3.2.3 Entropies of Transfer; 4.3.2.4 Ionic Heat Capacities in Nonaqueous Solvents; 4.3.2.5 Ionic Volumes in Nonaqueous Solvents; 4.4 THE STRUCTURE OF SOLVATED IONS; 4.4.1 Hydration Numbers from Diffraction Studies; 4.4.2 Hydration Numbers from Computer Simulations
4.4.3 Hydration Numbers from Bulk Properties
Record Nr. UNINA-9910820515803321
Marcus Y.  
Hoboken, New Jersey : , : Wiley, , 2015
Materiale a stampa
Lo trovi qui: Univ. Federico II
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Selected specific rates of reactions of the solvated electron in alcohols [[electronic resource] /] / Edgar Watson, Jr., and Sathyabhama Roy
Selected specific rates of reactions of the solvated electron in alcohols [[electronic resource] /] / Edgar Watson, Jr., and Sathyabhama Roy
Autore Watson Edgar, Jr., <1941->
Pubbl/distr/stampa [Washington, D.C.] : , : U.S. Dept. of Commerce, National Bureau of Standards, , [1972]
Descrizione fisica v, 13 pages ; ; 27 cm
Altri autori (Persone) RoySathyabhama
Collana [NSRDS-NBS
Soggetto topico Alcohols
Radiochemistry
Chemical kinetics
Solvation
Formato Materiale a stampa
Livello bibliografico Monografia
Lingua di pubblicazione eng
Record Nr. UNINA-9910697869203321
Watson Edgar, Jr., <1941->  
[Washington, D.C.] : , : U.S. Dept. of Commerce, National Bureau of Standards, , [1972]
Materiale a stampa
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Solvent effects and chemical reactivity [[electronic resource] /] / edited by Orlando Tapia and Juan Bertrán
Solvent effects and chemical reactivity [[electronic resource] /] / edited by Orlando Tapia and Juan Bertrán
Edizione [1st ed. 2002.]
Pubbl/distr/stampa Dordrecht ; ; Boston, : Kluwer Academic Publishers, c1996
Descrizione fisica 1 online resource (390 p.)
Disciplina 541.3/4
Altri autori (Persone) TapiaOrlando <1938->
BertránJ <1931-> (Juan)
Collana Understanding chemical reactivity
Soggetto topico Reactivity (Chemistry)
Solution (Chemistry)
Solvation
Solvents
Soggetto genere / forma Electronic books.
ISBN 1-280-20541-5
9786610205417
0-306-46931-6
Formato Materiale a stampa
Livello bibliografico Monografia
Lingua di pubblicazione eng
Nota di contenuto Continuum Solvation Models -- Theoretical Basis for the Treatment of Solvent Effects in the Context of Density Functional Theory -- Monte Carlo Simulations of Chemical Reactions in Solution -- Computer Simulation for Chemical Systems: from Vacuum to Solution -- Crossing the Transition State in Solution -- Valence Bond Multistate Approach to Chemical Reactions in Solution -- Quantum Theory of Solvent Effects and Chemical Reactions.
Record Nr. UNINA-9910454944003321
Dordrecht ; ; Boston, : Kluwer Academic Publishers, c1996
Materiale a stampa
Lo trovi qui: Univ. Federico II
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