Modeling of Molecular Properties
(Sprache: Englisch)
With its comprehensive coverage of topics with regard to the most important research fields in chemistry and materials science, this is a must-have for all organic, inorganic and biochemists as well as materials scientists using molecular modeling or...
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With its comprehensive coverage of topics with regard to the most important research fields in chemistry and materials science, this is a must-have for all organic, inorganic and biochemists as well as materials scientists using molecular modeling or computational chemistry. Clearly structured according to the molecular properties of compounds and materials, this monograph presents an up-to-date insight written by renowned scientists, bridging a number of methods with applications in such different fields as coordination compounds, proteins, drugs, organic compounds and molecular electronics.
Klappentext zu „Modeling of Molecular Properties “
Molecular modeling encompasses applied theoretical approaches and computational techniques to model structures and properties of molecular compounds and materials in order to predict and / or interpret their properties. The modeling covered in this book ranges from methods for small chemical to large biological molecules and materials. With its comprehensive coverage of important research fields in molecular and materials science, this is a must-have for all organic, inorganic and biochemists as well as materials scientists interested in applied theoretical and computational chemistry. The 28 chapters, written by an international group of experienced theoretically oriented chemists, are grouped into four parts: Theory and Concepts; Applications in Homogeneous Catalysis; Applications in Pharmaceutical and Biological Chemistry; and Applications in Main Group, Organic and Organometallic Chemistry. The various chapters include concept papers, tutorials, and research reports.
Molecular modeling encompasses applied theoretical approaches and computational techniques to model structures and properties of molecular compounds and materials in order to predict and / or interpret their properties. The modeling covered in this book ranges from methods for small chemical to large biological molecules and materials. With its comprehensive coverage of important research fields in molecular and materials science, this is a must-have for all organic, inorganic and biochemists as well as materials scientists interested in applied theoretical and computational chemistry. The 28 chapters, written by an international group of experienced theoretically oriented chemists, are grouped into four parts: Theory and Concepts; Applications in Homogeneous Catalysis; Applications in Pharmaceutical and Biological Chemistry; and Applications in Main Group, Organic and Organometallic Chemistry. The various chapters include concept papers, tutorials, and research reports.
Inhaltsverzeichnis zu „Modeling of Molecular Properties “
PrefacePART I: Theory and ConceptsACCURATE DISPERSION-CORRECTED DENSITY FUNCTIONALS FOR GENERAL CHEMISTRY APPLICATIONSIntroductionTheoretical BackgroundExamplesSummary and ConclusionsFREE-ENERGY SURFACES AND CHEMICAL REACTION MECHANISMS AND KINETICSIntroductionElementary ReactionsTwo Consecutive StepsMultiple Consecutive StepsCompeting ReactionsCatalysisConclusionsTHE ART OF CHOOSING THE RIGHT QUANTUM CHEMICAL EXCITED-STATE METHOD FOR LARGE MOLECULAR SYSTEMSIntroductionExisting Excited-State Methods for Medium-Sized and Large MoleculesBasic Theory of Paramagnetic NMRSignal AssignmentsCase StudiesTRACING ULTRAFAST ELECTRON DYNAMICS BY MODERN PROPAGATOR APPROACHESCharge Migration ProcessesInteratomic Coulombic Decay in Noble Gas ClustersNATURAL BOND ORBITALS AND LEWIS-LIKE STRUCTURES OF COPPER BLUE PROTEINSIntroduction: Localized Bonding Concepts in Copper ChemistryLocalized Bonds and Molecular Geometries in Polytomic Cu ComplexesCopper Blue Proteins and Localized BondsSummaryPREDICTIVE MODELING OF MOLECULAR PROPERTIES: CAN WE GO BEYOND INTERPRETATION?IntroductionModels and ModelingParameterized Classical and Quantum Mechanical TheoriesPredictive Energies and StructuresOther Gas-Phase PropertiesSolvent Effects: The Major ProblemReaction SelectivityBiological and Parmaceutical ModelingConclusionsINTERPRETATION AND PREDICTION OF PROPERTIES OF TRANSITION METAL COORDINATION COMPOUNDSIntroductionMolecular Structure OptimizationCorrelation of Molecular Structures and PropertiesComputation of Molecular PropertiesA Case Study: Electronic and Magnetic Properties of Cyano-Bridged Homodinuclear Copper(II) ComplexesConclusionsHOW TO REALIZE THE FULL POTENTIAL OF DFT: BUILD A FORCE FIELD OUT OF ITIntroductionSpin-Crossover in Fe(II) ComplexesLigand Field Molecular MechanicsMolecular Discovery for New SCO ComplexesDynamic Behavior of SCO ComplexesLight-Induced Excited Spin-State TrappingSummary and Future ProspectsPART II: Applications in Homogeneous CatalysisDENSITY FUNCTIONAL
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THEORY FOR TRANSITION METAL CHEMISTRY: THE CASE OF A WATER-SPLITTING RUTHENIUM CLUSTERIntroductionShortcomings of Present-Day Density FunctionalsStrategies for Constructing Density FunctionalsA Practical Example: Catalytic Water SplittingConclusionsRATIONAL END EFFICIENT DEVELOPMENT OF A NEW CLASS OF HIGHLY ACTIVE RING-OPENING METATHESIS POLYMERIZATION CATALYSTSIntroductionA New Lead Structure: Introduction of Chelating, Bulky, Electron-Rich Bisphosphines with Small Bite AnglesROMP Activity of the Neutral SystemsCationic Carbene Complexes: Synthesis and StructureOlefin Metathesis with Cationic Carbene Complexes: Mechanistic ConsiderationsROMP Kinetics in SolutionSummary and OutlookEFFECTS OF SUBSTITUENTS ON THE REGIOSELECTIVITY OF PALLADIUM-CATALYZED ALLYLIC SUBSTITUTIONS: A DFT STUDYIntroductionComputational DetailsResults and DiscussionConclusionsDICOPPER CATALYSTS FOR THE AZIDE ALKYNE CYCLOADDITION: A MECHANISTIC DFT STUDYIntroductionTheoretical MethodsDiscussion of the CuAAC MechanismConclusion and SummaryFROM DYNAMICS TO KINETICS: INVESTIGATION OF INTERCONVERTING STEREOISOMERS AND CATALYZED REACTIONSInvestigation of Interconversions by Gas ChromatographyEvaluation ToolsInvestigation of Catalyzed ReactionsPerspectivesMECHANISTIC DICHOTOMIES IN COUPLING-ISOMERIZATION-CLAISEN PERICYCLIC DOMINO REACTIONS IN EXPERIMENT AND THEORYIntroductionComputation of the Concluding Intramolecular Diels-Alder Reaction in the Domino Formation of (Tetrahydroisobenzofuran) spiro-Benzofuranones or spiro-IndolonesComputation of the Pericyclic Dichotomies of Propargyl TritylethersConclusionsPART III: Applications in Pharmaceutical and Biological ChemistryCOMPUTATIONAL DESIGN OF NEW PROTEIN CATALYSTSIntroductionThe Inside-Out ApproachCatalyst Selection and the Catalytic UnitTheozymesScaffold Selection and Theozyme IncorporationDesignEvaluating Matches and DesignsExperimentsSuccessful Enzyme DesignsRational Redesign and Directed Evolution of Designed Enzymes with Low ActivitiesSummaryCOMPUTER-ASSISTED DRUG DESIGNNeuraminidase InhibitorsCyclooxygenase InhibitorsConcluding RemarksSTATICS OF BIOMACROMOLECULESIntroductionRigidity Theory and AnalysisApplication of Regidity Analysis to BiomacromoleculesConclusionsSTRAINED MOLECULES: INSIGHTS FROM FORCE DISTRIBUTION ANALYSISStrain in MoleculesFrce Distribution AnalysisOutlookMERCURY DETOXIFICATION BY BACTERIA: SIMULATIONS OF TRANSCRIPTION ACTIVATION AND MERCURY-CARBON BOND CLEAVAGEIntroductionTranscription Activation of MerOP by MerR upon Hg(II)-BindingHg-C Bond Cleavage Catalyzed by the MerBSummary and ConclusionsELUCIDATION OF THE CONFORMATIONAL FREEDOM OF FERROCENE AMINO ACID (BIO)CONJUGATES: A COMPLEMENTARY THEORETICAL AND EXPERIMENTAL APPROACHIntroductionSimple Ferrocene Amino Acid (Bio)ConjugatesSystems with Amide-Bridged Fca UnitsModeling Responses to External StimuliConclusionsPART IV: Applications in Main Group, Organic, and Organometallic ChemistryTHEORETICAL INVESTIGATION OF THE 13C NMR CHEMICAL SHIFT-NCN ANGLE CORRELATION IN N-HETEROCYCLIC CARBENESIntroductionMethod Validation13C-NMR Chemical Shift-N-C-N Angle Correlation Within Various Carbene TypesN-C-N Angle-Shielding Tensor Correlations: Carbene ACorrelation Between N-C-N Angle and HOMO-LUMO Gap DeltaE: Carbene ACorrelations in N-Heterocyclic CarbenesSTRUCTURES OF AZOLE-CONTAINING MACROCYCLIC PEPTIDESAzoles in Nature and CivilizationAzole-Containing Macrocyclic Peptides in Nature: Opening New Boundaries in ScienceAchiral Applications of Lissoclinum-Related Macrocyclic PeptidesApplications of Lissoclinum-Related Macrocyclic Peptides as Chiral ToolsMODELING OF COMPLEX POLYKETIDES: STEREOCHEMICAL DETERMINATION BY A COMBINATION OF COMPUTATIONAL AND NMR METHODSMyxobacterial PolyketidesDevelopment of Computational and NMR Methods for Stereochemical Determination: Case Studies with the ArchazolidsSelected Applications of Combined Computational and NMR Methods for Stereochemical DeterminationConclusion and PerspectivesQUANTIFYING BUILDING PRINCIPLES OF BORANE CLUSTERSIntroductionStructural Features and Energy PenaltiesMacropolyhedral BoranesConclusionsHYDROGENATION AND DEHYDROGENATION OF DINUCLEAR BORON- AND GALLIUM HYDRIDES: QUANTUM CHEMICAL CALCULATIONS AND EXPERIMENTSDihydrogen Activation with Main-Group Element CompoundsPreliminary Quantum Chemical CalculationsExperimental Studies in Concert with Quantum Chemical CalculationsCAGES AND CLUSTERS OF INDIUM: SPHERICAL AROMATICITY?IntroductionSynthesis of Polyhedral Indium ClustersQuantum Chemical CalculationsSummaryLIPOPHILIC ANIONS
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Autoren-Porträt
Peter Comba is Professor of Inorganic Chemistry at the University of Heidelberg, Germany. He obtained his diploma in chemistry from ETH and his PhD in 1981 from the University of Neuchâtel, Switzerland. After postdoctoral positions at the Australian National University (ANU) and the University of Lausanne and the habilitation at the University of Basel, he moved in 1992 to Heidelberg.He received the Humboldt South Africa Research Award in 2000 and had visiting professorships at the universities of Leiden, ANU, Pretoria, Brisbane and Osaka. His research includes theory and experiments in transition metal coordination and bioinorganic chemistry - molecular modeling, spectroscopy, thermodynamics, magnetochemistry, kinetics and mechanisms, synthesis and catalysis.
Bibliographische Angaben
- 2011, XXV, 485 Seiten, 51 farbige Abbildungen, 187 Schwarz-Weiß-Abbildungen, Maße: 25,3 x 18,2 cm, Gebunden, Englisch
- Herausgegeben: Peter Comba
- Verlag: Wiley-VCH
- ISBN-10: 3527330216
- ISBN-13: 9783527330218
- Erscheinungsdatum: 26.09.2011
Sprache:
Englisch
Pressezitat
"This volume will certainly find its place in the libraries of universities and research institutions, but it will be most useful in the hands of graduate students, researchers and collaborators of molecular modelers." ( Appl. Organometal.Chem , 1 September 2013)Kommentar zu "Modeling of Molecular Properties"
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