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Rate constant estimation for thermal reactions [[electronic resource] ] : methods and applications / / edited by Herbert DaCosta, Maohong Fan
| Rate constant estimation for thermal reactions [[electronic resource] ] : methods and applications / / edited by Herbert DaCosta, Maohong Fan |
| Pubbl/distr/stampa | Hoboken, N.J., : Wiley, c2012 |
| Descrizione fisica | 1 online resource (360 p.) |
| Disciplina | 541/.36 |
| Altri autori (Persone) |
DaCostaHerbert
FanMaohong |
| Soggetto topico |
Chemical kinetics - Effect of temperature on - Mathematics
Numerical calculations Thermochemistry - Mathematics |
| ISBN |
1-283-40125-8
9786613401250 1-118-16611-6 1-118-16609-4 |
| Classificazione | SCI007000 |
| Formato | Materiale a stampa  |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
Rate Constant Calculation for Thermal Reactions: Methods and Applications; CONTENTS; PREFACE; CONTRIBUTORS; PART I: METHODS; 1. Overview of Thermochemistry and Its Application to Reaction Kinetics; 1.1. History of Thermochemistry; 1.2. Thermochemical Properties; 1.3. Consequences of Thermodynamic Laws to Chemical Kinetics; 1.4. How to Get Thermochemical Values?; 1.4.1. Measurement of Thermochemical Values; 1.4.2. Calculation of Thermochemical Values; 1.4.2.1. Quantum Chemical Calculations of Molecular Properties; 1.4.2.2. Calculation of Thermodynamic Functions from Molecular Properties
1.5. Accuracy of Thermochemical Values1.5.1. Standard Enthalpies of Formation; 1.5.2. Active Thermochemical Tables; 1.6. Representation of Thermochemical Data for Use in Engineering Applications; 1.6.1. Representation in Tables; 1.6.2. Representation with Group Additivity Values; 1.6.3. Representation as Polynomials; 1.6.3.1. How to Change Δf H298K Without Recalculating NASA Polynomials; 1.7. Thermochemical Databases; 1.8. Conclusion; References; 2. Calculation of Kinetic Data Using Computational Methods; 2.1. Introduction; 2.2. Stationary Points and Potential Energy Hypersurfaces 2.3. Calculation of Reaction and Activation Energies: Levels of Theory and Solvent Effects2.3.1. Hartree-Fock and Post-Hartree-Fock Methods; 2.3.2. Methods Based on Density Functional Theory; 2.3.3. Computational Treatment of Solvent Effects; 2.4. Estimate of Relative Free Energies: Standard States; 2.5. Theoretical Approximate Kinetic Constants and Treatment of Data; 2.6. Selected Examples; 2.6.1. Relative Reactivities of Phosphines in Aza-Wittig Reactions; 2.6.2. Origins of the Stereocontrol in the Staudinger Reaction Between Ketenes and Imines to Form β-Lactams 2.6.3. Origins of the Stereocontrol in the Reaction Between Imines and Homophthalic Anhydride2.7. Conclusions and Outlook; References; 3. Quantum Instanton Evaluation of the Kinetic Isotope Effects and of the Temperature Dependence of the Rate Constant; 3.1. Introduction; 3.2. Arrhenius Equation, Transition State Theory, and the Wigner Tunneling Correction; 3.3. Quantum Instanton Approximation for the Rate Constant; 3.4. Kinetic Isotope Effects; 3.4.1. Transition State Theory Framework for KIE 3.6.6. Statistical Errors and Efficiency |
| Record Nr. | UNINA-9910141161203321 |
| Hoboken, N.J., : Wiley, c2012 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Rate constant estimation for thermal reactions : methods and applications / / edited by Herbert DaCosta, Maohong Fan
| Rate constant estimation for thermal reactions : methods and applications / / edited by Herbert DaCosta, Maohong Fan |
| Edizione | [1st ed.] |
| Pubbl/distr/stampa | Hoboken, N.J., : Wiley, c2012 |
| Descrizione fisica | 1 online resource (360 p.) |
| Disciplina | 541/.36 |
| Altri autori (Persone) |
DaCostaHerbert
FanMaohong |
| Soggetto topico |
Chemical kinetics - Effect of temperature on - Mathematics
Numerical calculations Thermochemistry - Mathematics |
| ISBN |
1-283-40125-8
9786613401250 1-118-16611-6 1-118-16609-4 |
| Classificazione | SCI007000 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
Rate Constant Calculation for Thermal Reactions: Methods and Applications; CONTENTS; PREFACE; CONTRIBUTORS; PART I: METHODS; 1. Overview of Thermochemistry and Its Application to Reaction Kinetics; 1.1. History of Thermochemistry; 1.2. Thermochemical Properties; 1.3. Consequences of Thermodynamic Laws to Chemical Kinetics; 1.4. How to Get Thermochemical Values?; 1.4.1. Measurement of Thermochemical Values; 1.4.2. Calculation of Thermochemical Values; 1.4.2.1. Quantum Chemical Calculations of Molecular Properties; 1.4.2.2. Calculation of Thermodynamic Functions from Molecular Properties
1.5. Accuracy of Thermochemical Values1.5.1. Standard Enthalpies of Formation; 1.5.2. Active Thermochemical Tables; 1.6. Representation of Thermochemical Data for Use in Engineering Applications; 1.6.1. Representation in Tables; 1.6.2. Representation with Group Additivity Values; 1.6.3. Representation as Polynomials; 1.6.3.1. How to Change Δf H298K Without Recalculating NASA Polynomials; 1.7. Thermochemical Databases; 1.8. Conclusion; References; 2. Calculation of Kinetic Data Using Computational Methods; 2.1. Introduction; 2.2. Stationary Points and Potential Energy Hypersurfaces 2.3. Calculation of Reaction and Activation Energies: Levels of Theory and Solvent Effects2.3.1. Hartree-Fock and Post-Hartree-Fock Methods; 2.3.2. Methods Based on Density Functional Theory; 2.3.3. Computational Treatment of Solvent Effects; 2.4. Estimate of Relative Free Energies: Standard States; 2.5. Theoretical Approximate Kinetic Constants and Treatment of Data; 2.6. Selected Examples; 2.6.1. Relative Reactivities of Phosphines in Aza-Wittig Reactions; 2.6.2. Origins of the Stereocontrol in the Staudinger Reaction Between Ketenes and Imines to Form β-Lactams 2.6.3. Origins of the Stereocontrol in the Reaction Between Imines and Homophthalic Anhydride2.7. Conclusions and Outlook; References; 3. Quantum Instanton Evaluation of the Kinetic Isotope Effects and of the Temperature Dependence of the Rate Constant; 3.1. Introduction; 3.2. Arrhenius Equation, Transition State Theory, and the Wigner Tunneling Correction; 3.3. Quantum Instanton Approximation for the Rate Constant; 3.4. Kinetic Isotope Effects; 3.4.1. Transition State Theory Framework for KIE 3.6.6. Statistical Errors and Efficiency |
| Record Nr. | UNINA-9910828592303321 |
| Hoboken, N.J., : Wiley, c2012 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||