Organic Chemist's Guide to Computation and Theory
portes grátis
Organic Chemist's Guide to Computation and Theory
Cossio, FP
Wiley-VCH Verlag GmbH
06/2024
380
Mole
Inglês
9783527339082
15 a 20 dias
Descrição não disponível.
1. THEORETICAL BASES FOR THE CALCULATION OF MOLECULAR PROPERTIES
1.1. The Time-independent Schrodinger Equation
1.2. Organic and Organometallic Molecules as Polyelectronic and Polynuclear Systems
1.3. Substituents and Functional Groups
1.4. Classical, Quantal and Hybrid Description of Organic Molecules
2. CALCULATING GEOMETRIES OF MOLECULES AND MACROMOLECULES
2.1. Cartesian and Internal Coordinates
2.2. Potential Energy Surfaces (Part I)
2.3. Time-dependent Phenomena
2.4. Excited States
2.5. Hybrid Methods for the Study of Complex Molecules
2.6. Computational Tools for the Study of Solvent Effects
3. CALCULATING SPECTROSCOPIC PROPERTIES OF ORGANIC AND ORGANOMETALLIC MOLECULES
3.1. Calculation of UV-visible Spectra
3.2. Calculation of IR Spectra
3.3. Calculation of NMR Spectra
3.4. Calculation of Chiroptic Properties
4. THEORETICAL ASSESSMENT OF THE REACTIVITY OF ORGANIC AND ORGANOMETALLIC MOLECULES
4.1. Connection between Traditional Reactivity Patterns and Theoretical Chemistry
4.2. Electron Density and Reactivity
4.3. Conceptual Density Functional Theory
4.4. Energy Partition-based Models
4.5. A Complementary View: Conceptual Valence Bond Theory
5. THEORETICAL ELUCIDATION OF REACTION MECHANISMS
5.1. Potential Energy Surfaces (Part II).
5.2. Computational Determination of Reaction Rates
5.3. Geometry Optimization
5.4. Concerted Mechanisms
5.5. Stepwise Mechanisms
5.6. Computational Tools for the Study of Photochemical Reactions
5.7. Two State Reactivity and Beyond
5.8. Theoretical Tools for the Study of Catalysis: Organic and Organometallic Catalysts
5.9. Theoretical Tools for the Study of Catalysis: Enzymes
6. THEORETICAL TOOLS FOR MATERIALS SCIENCE AND MEDICINAL CHEMISTRY
6.1. Predicting Electronic Properties of Organic Materials
6.2. Computational Prediction of Biological Responses
APPENDIX: GOOD PRACTICES IN COMPUTATIONAL CHEMISTRY
1.1. The Time-independent Schrodinger Equation
1.2. Organic and Organometallic Molecules as Polyelectronic and Polynuclear Systems
1.3. Substituents and Functional Groups
1.4. Classical, Quantal and Hybrid Description of Organic Molecules
2. CALCULATING GEOMETRIES OF MOLECULES AND MACROMOLECULES
2.1. Cartesian and Internal Coordinates
2.2. Potential Energy Surfaces (Part I)
2.3. Time-dependent Phenomena
2.4. Excited States
2.5. Hybrid Methods for the Study of Complex Molecules
2.6. Computational Tools for the Study of Solvent Effects
3. CALCULATING SPECTROSCOPIC PROPERTIES OF ORGANIC AND ORGANOMETALLIC MOLECULES
3.1. Calculation of UV-visible Spectra
3.2. Calculation of IR Spectra
3.3. Calculation of NMR Spectra
3.4. Calculation of Chiroptic Properties
4. THEORETICAL ASSESSMENT OF THE REACTIVITY OF ORGANIC AND ORGANOMETALLIC MOLECULES
4.1. Connection between Traditional Reactivity Patterns and Theoretical Chemistry
4.2. Electron Density and Reactivity
4.3. Conceptual Density Functional Theory
4.4. Energy Partition-based Models
4.5. A Complementary View: Conceptual Valence Bond Theory
5. THEORETICAL ELUCIDATION OF REACTION MECHANISMS
5.1. Potential Energy Surfaces (Part II).
5.2. Computational Determination of Reaction Rates
5.3. Geometry Optimization
5.4. Concerted Mechanisms
5.5. Stepwise Mechanisms
5.6. Computational Tools for the Study of Photochemical Reactions
5.7. Two State Reactivity and Beyond
5.8. Theoretical Tools for the Study of Catalysis: Organic and Organometallic Catalysts
5.9. Theoretical Tools for the Study of Catalysis: Enzymes
6. THEORETICAL TOOLS FOR MATERIALS SCIENCE AND MEDICINAL CHEMISTRY
6.1. Predicting Electronic Properties of Organic Materials
6.2. Computational Prediction of Biological Responses
APPENDIX: GOOD PRACTICES IN COMPUTATIONAL CHEMISTRY
Este título pertence ao(s) assunto(s) indicados(s). Para ver outros títulos clique no assunto desejado.
1. THEORETICAL BASES FOR THE CALCULATION OF MOLECULAR PROPERTIES
1.1. The Time-independent Schrodinger Equation
1.2. Organic and Organometallic Molecules as Polyelectronic and Polynuclear Systems
1.3. Substituents and Functional Groups
1.4. Classical, Quantal and Hybrid Description of Organic Molecules
2. CALCULATING GEOMETRIES OF MOLECULES AND MACROMOLECULES
2.1. Cartesian and Internal Coordinates
2.2. Potential Energy Surfaces (Part I)
2.3. Time-dependent Phenomena
2.4. Excited States
2.5. Hybrid Methods for the Study of Complex Molecules
2.6. Computational Tools for the Study of Solvent Effects
3. CALCULATING SPECTROSCOPIC PROPERTIES OF ORGANIC AND ORGANOMETALLIC MOLECULES
3.1. Calculation of UV-visible Spectra
3.2. Calculation of IR Spectra
3.3. Calculation of NMR Spectra
3.4. Calculation of Chiroptic Properties
4. THEORETICAL ASSESSMENT OF THE REACTIVITY OF ORGANIC AND ORGANOMETALLIC MOLECULES
4.1. Connection between Traditional Reactivity Patterns and Theoretical Chemistry
4.2. Electron Density and Reactivity
4.3. Conceptual Density Functional Theory
4.4. Energy Partition-based Models
4.5. A Complementary View: Conceptual Valence Bond Theory
5. THEORETICAL ELUCIDATION OF REACTION MECHANISMS
5.1. Potential Energy Surfaces (Part II).
5.2. Computational Determination of Reaction Rates
5.3. Geometry Optimization
5.4. Concerted Mechanisms
5.5. Stepwise Mechanisms
5.6. Computational Tools for the Study of Photochemical Reactions
5.7. Two State Reactivity and Beyond
5.8. Theoretical Tools for the Study of Catalysis: Organic and Organometallic Catalysts
5.9. Theoretical Tools for the Study of Catalysis: Enzymes
6. THEORETICAL TOOLS FOR MATERIALS SCIENCE AND MEDICINAL CHEMISTRY
6.1. Predicting Electronic Properties of Organic Materials
6.2. Computational Prediction of Biological Responses
APPENDIX: GOOD PRACTICES IN COMPUTATIONAL CHEMISTRY
1.1. The Time-independent Schrodinger Equation
1.2. Organic and Organometallic Molecules as Polyelectronic and Polynuclear Systems
1.3. Substituents and Functional Groups
1.4. Classical, Quantal and Hybrid Description of Organic Molecules
2. CALCULATING GEOMETRIES OF MOLECULES AND MACROMOLECULES
2.1. Cartesian and Internal Coordinates
2.2. Potential Energy Surfaces (Part I)
2.3. Time-dependent Phenomena
2.4. Excited States
2.5. Hybrid Methods for the Study of Complex Molecules
2.6. Computational Tools for the Study of Solvent Effects
3. CALCULATING SPECTROSCOPIC PROPERTIES OF ORGANIC AND ORGANOMETALLIC MOLECULES
3.1. Calculation of UV-visible Spectra
3.2. Calculation of IR Spectra
3.3. Calculation of NMR Spectra
3.4. Calculation of Chiroptic Properties
4. THEORETICAL ASSESSMENT OF THE REACTIVITY OF ORGANIC AND ORGANOMETALLIC MOLECULES
4.1. Connection between Traditional Reactivity Patterns and Theoretical Chemistry
4.2. Electron Density and Reactivity
4.3. Conceptual Density Functional Theory
4.4. Energy Partition-based Models
4.5. A Complementary View: Conceptual Valence Bond Theory
5. THEORETICAL ELUCIDATION OF REACTION MECHANISMS
5.1. Potential Energy Surfaces (Part II).
5.2. Computational Determination of Reaction Rates
5.3. Geometry Optimization
5.4. Concerted Mechanisms
5.5. Stepwise Mechanisms
5.6. Computational Tools for the Study of Photochemical Reactions
5.7. Two State Reactivity and Beyond
5.8. Theoretical Tools for the Study of Catalysis: Organic and Organometallic Catalysts
5.9. Theoretical Tools for the Study of Catalysis: Enzymes
6. THEORETICAL TOOLS FOR MATERIALS SCIENCE AND MEDICINAL CHEMISTRY
6.1. Predicting Electronic Properties of Organic Materials
6.2. Computational Prediction of Biological Responses
APPENDIX: GOOD PRACTICES IN COMPUTATIONAL CHEMISTRY
Este título pertence ao(s) assunto(s) indicados(s). Para ver outros títulos clique no assunto desejado.
