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Modeling of Molecular Properties
ISBN/EAN: 9783527330218
Umbreit-Nr.: 1707988
Sprache:
Englisch
Umfang: XXV, 485 S., 187 s/w Illustr., 51 farbige Illustr.
Format in cm: 2.7 x 24.8 x 17.6
Einband:
gebundenes Buch
Erschienen am 14.09.2011
Auflage: 1/2011
- Zusatztext
- InhaltsangabePreface PART I: Theory and Concepts ACCURATE DISPERSION-CORRECTED DENSITY FUNCTIONALS FOR GENERAL CHEMISTRY APPLICATIONS Introduction Theoretical Background Examples Summary and Conclusions FREEENERGY SURFACES AND CHEMICAL REACTION MECHANISMS AND KINETICS Introduction Elementary Reactions Two Consecutive Steps Multiple Consecutive Steps Competing Reactions Catalysis Conclusions THE ART OF CHOOSING THE RIGHT QUANTUM CHEMICAL EXCITED-STATE METHOD FOR LARGE MOLECULAR SYSTEMS Introduction Existing Excited-State Methods for Medium-Sized and Large Molecules Basic Theory of Paramagnetic NMR Signal Assignments Case Studies TRACING ULTRAFAST ELECTRON DYNAMICS BY MODERN PROPAGATOR APPROACHES Charge Migration Processes Interatomic Coulombic Decay in Noble Gas Clusters NATURAL BOND ORBITALS AND LEWIS-LIKE STRUCTURES OF COPPER BLUE PROTEINS Introduction: Localized Bonding Concepts in Copper Chemistry Localized Bonds and Molecular Geometries in Polytomic Cu Complexes Copper Blue Proteins and Localized Bonds Summary PREDICTIVE MODELING OF MOLECULAR PROPERTIES: CAN WE GO BEYOND INTERPRETATION? Introduction Models and Modeling Parameterized Classical and Quantum Mechanical Theories Predictive Energies and Structures Other GasPhase Properties Solvent Effects: The Major Problem Reaction Selectivity Biological and Parmaceutical Modeling Conclusions INTERPRETATION AND PREDICTION OF PROPERTIES OF TRANSITION METAL COORDINATION COMPOUNDS Introduction Molecular Structure Optimization Correlation of Molecular Structures and Properties Computation of Molecular Properties A Case Study: Electronic and Magnetic Properties of Cyano-Bridged Homodinuclear Copper(II) Complexes Conclusions HOW TO REALIZE THE FULL POTENTIAL OF DFT: BUILD A FORCE FIELD OUT OF IT Introduction SpinCrossover in Fe(II) Complexes Ligand Field Molecular Mechanics Molecular Discovery for New SCO Complexes Dynamic Behavior of SCO Complexes LightInduced Excited SpinState Trapping Summary and Future Prospects PART II: Applications in Homogeneous Catalysis DENSITY FUNCTIONAL THEORY FOR TRANSITION METAL CHEMISTRY: THE CASE OF A WATER-SPLITTING RUTHENIUM CLUSTER Introduction Shortcomings of Present-Day Density Functionals Strategies for Constructing Density Functionals A Practical Example: Catalytic Water Splitting Conclusions RATIONAL END EFFICIENT DEVELOPMENT OF A NEW CLASS OF HIGHLY ACTIVE RING-OPENING METATHESIS POLYMERIZATION CATALYSTS Introduction A New Lead Structure: Introduction of Chelating, Bulky, Electron-Rich Bisphosphines with Small Bite Angles ROMP Activity of the Neutral Systems Cationic Carbene Complexes: Synthesis and Structure Olefin Metathesis with Cationic Carbene Complexes: Mechanistic Considerations ROMP Kinetics in Solution Summary and Outlook EFFECTS OF SUBSTITUENTS ON THE REGIOSELECTIVITY OF PALLADIUM-CATALYZED ALLYLIC SUBSTITUTIONS: A DFT STUDY Introduction Computational Details Results and Discussion Conclusions DICOPPER CATALYSTS FOR THE AZIDE ALKYNE CYCLOADDITION: A MECHANISTIC DFT STUDY Introduction Theoretical Methods Discussion of the CuAAC Mechanism Conclusion and Summary FROM DYNAMICS TO KINETICS: INVESTIGATION OF INTERCONVERTING STEREOISOMERS AND CATALYZED REACTIONS Investigation of Interconversions by Gas Chromatography Evaluation Tools Investigation of Catalyzed Reactions Perspectives MECHANISTIC DICHOTOMIES IN COUPLING-ISOMERIZATION-CLAISEN PERICYCLIC DOMINO REACTIONS IN EXPERIMENT AND THEORY Introduction Computation of the Concluding Intramolecular Diels-Alder Reaction in the Domino Formation of (Tetrahydroisobenzofuran) spiro-Benzofuranones or spiro-Indolones Computation of the Pericyclic Dichotomies of Propargyl Tritylethers Conclusions PART III: Applications in Pharmaceutical and Biological Chemistry COMPUTATIONAL DESIGN OF NEW PROTEIN CATALYSTS Introduction The InsideOut Approach Catalyst Selection and the Catalytic
- Autorenportrait
- InhaltsangabePreface PART I: Theory and Concepts ACCURATE DISPERSION-CORRECTED DENSITY FUNCTIONALS FOR GENERAL CHEMISTRY APPLICATIONS Introduction Theoretical Background Examples Summary and Conclusions FREEENERGY SURFACES AND CHEMICAL REACTION MECHANISMS AND KINETICS Introduction Elementary Reactions Two Consecutive Steps Multiple Consecutive Steps Competing Reactions Catalysis Conclusions THE ART OF CHOOSING THE RIGHT QUANTUM CHEMICAL EXCITED-STATE METHOD FOR LARGE MOLECULAR SYSTEMS Introduction Existing Excited-State Methods for Medium-Sized and Large Molecules Basic Theory of Paramagnetic NMR Signal Assignments Case Studies TRACING ULTRAFAST ELECTRON DYNAMICS BY MODERN PROPAGATOR APPROACHES Charge Migration Processes Interatomic Coulombic Decay in Noble Gas Clusters NATURAL BOND ORBITALS AND LEWIS-LIKE STRUCTURES OF COPPER BLUE PROTEINS Introduction: Localized Bonding Concepts in Copper Chemistry Localized Bonds and Molecular Geometries in Polytomic Cu Complexes Copper Blue Proteins and Localized Bonds Summary PREDICTIVE MODELING OF MOLECULAR PROPERTIES: CAN WE GO BEYOND INTERPRETATION? Introduction Models and Modeling Parameterized Classical and Quantum Mechanical Theories Predictive Energies and Structures Other GasPhase Properties Solvent Effects: The Major Problem Reaction Selectivity Biological and Parmaceutical Modeling Conclusions INTERPRETATION AND PREDICTION OF PROPERTIES OF TRANSITION METAL COORDINATION COMPOUNDS Introduction Molecular Structure Optimization Correlation of Molecular Structures and Properties Computation of Molecular Properties A Case Study: Electronic and Magnetic Properties of Cyano-Bridged Homodinuclear Copper(II) Complexes Conclusions HOW TO REALIZE THE FULL POTENTIAL OF DFT: BUILD A FORCE FIELD OUT OF IT Introduction SpinCrossover in Fe(II) Complexes Ligand Field Molecular Mechanics Molecular Discovery for New SCO Complexes Dynamic Behavior of SCO Complexes LightInduced Excited SpinState Trapping Summary and Future Prospects PART II: Applications in Homogeneous Catalysis DENSITY FUNCTIONAL THEORY FOR TRANSITION METAL CHEMISTRY: THE CASE OF A WATER-SPLITTING RUTHENIUM CLUSTER Introduction Shortcomings of Present-Day Density Functionals Strategies for Constructing Density Functionals A Practical Example: Catalytic Water Splitting Conclusions RATIONAL END EFFICIENT DEVELOPMENT OF A NEW CLASS OF HIGHLY ACTIVE RING-OPENING METATHESIS POLYMERIZATION CATALYSTS Introduction A New Lead Structure: Introduction of Chelating, Bulky, Electron-Rich Bisphosphines with Small Bite Angles ROMP Activity of the Neutral Systems Cationic Carbene Complexes: Synthesis and Structure Olefin Metathesis with Cationic Carbene Complexes: Mechanistic Considerations ROMP Kinetics in Solution Summary and Outlook EFFECTS OF SUBSTITUENTS ON THE REGIOSELECTIVITY OF PALLADIUM-CATALYZED ALLYLIC SUBSTITUTIONS: A DFT STUDY Introduction Computational Details Results and Discussion Conclusions DICOPPER CATALYSTS FOR THE AZIDE ALKYNE CYCLOADDITION: A MECHANISTIC DFT STUDY Introduction Theoretical Methods Discussion of the CuAAC Mechanism Conclusion and Summary FROM DYNAMICS TO KINETICS: INVESTIGATION OF INTERCONVERTING STEREOISOMERS AND CATALYZED REACTIONS Investigation of Interconversions by Gas Chromatography Evaluation Tools Investigation of Catalyzed Reactions Perspectives MECHANISTIC DICHOTOMIES IN COUPLING-ISOMERIZATION-CLAISEN PERICYCLIC DOMINO REACTIONS IN EXPERIMENT AND THEORY Introduction Computation of the Concluding Intramolecular Diels-Alder Reaction in the Domino Formation of (Tetrahydroisobenzofuran) spiro-Benzofuranones or spiro-Indolones Computation of the Pericyclic Dichotomies of Propargyl Tritylethers Conclusions PART III: Applications in Pharmaceutical and Biological Chemistry COMPUTATIONAL DESIGN OF NEW PROTEIN CATALYSTS Introduction The InsideOut Approach Catalyst Selection and the Catalytic