Molecular Modeling of Inorganic Compounds, w. CD-ROM
(Sprache: Englisch)
After the second edition introduced first density functional theory aspects, this third edition expands on this topic and offers unique practice in molecular mechanics calculations and DFT. In addition, the tutorial with its interactive exercises has been...
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Klappentext zu „Molecular Modeling of Inorganic Compounds, w. CD-ROM “
After the second edition introduced first density functional theory aspects, this third edition expands on this topic and offers unique practice in molecular mechanics calculations and DFT. In addition, the tutorial with its interactive exercises has been completely revised and uses the very latest software, a full version of which is enclosed on CD, allowing readers to carry out their own initial experiments with forcefield calculations in organometal and complex chemistry.
Inhaltsverzeichnis zu „Molecular Modeling of Inorganic Compounds, w. CD-ROM “
PART I: TheoryINTRODUCTIONMolecular ModelingHistorical BackgroundMOLECULAR MOEDLING METHODS IN BRIEFMolecular MechanicsQuantum MechanicsOther MethodsPARAMETERIZATION, APPROXIMATIONS AND LIMITATIONS OF MOLECULAR MECHANICSConceptsPotential Energy FunctionsForce-Field ParametersSpectroscopic Force FieldsModel and RealityElectronic EffectsThe EnvironmentEntropy EffectsSummaryCOMPUTATIONInput and OutputEnergy MinimizationConstraints and RestraintsTHE MULTIPLE MINIMA PROBLEMDeterministic MethodsStochastic MethodsMolecular DynamicsPractical ConsiderationsMaking Use of Experimental DataCONCLUSIONSPART II: ApplicationsSTRUCTURAL ASPECTSAccuracy of Structure PredictionMolecular VisualizationIsomer AnalysisAnalysis of Structural TrendsPrediction of Complex PolymerizationUnraveling Crystallographic DisorderEnhanced Structure DeterminationComparison with Solution PropertiesSTEREOSELECTIVITIESConformational AnalysisEnantioselectivitiesStructure EvaluationMechanistic InformationMETAL ION SELECTIVITYChelate Ring SizeMacrocycle Hole SizePreorganizationQuantitative Correlations Between Strain and Stability DifferencesConclusionsSPECTROSCOPYVibrational SpectroscopyElectronic SpectroscopyEPR SpectroscopyNMR SpectroscopyQM-Based MethodsELECTRON TRANSFERRedox PotentialsElectron-Transfer RatesELECTRONIC EFFECTSd-Orbital DirectionalityThe trans InfluenceJahn-Teller DistortionsBIOINORGANIC CHEMISTRYComplexes of Amino Acids and PeptidesMetalloproteinsMetalloporphyrinsMetal-Nucleotide and Metal-DNA InteractionsOther SystemsConclusionsORGANOMETALLICSMetallocenesTransition Metal-Allyl SystemsTransition Metal-Phosphine CompoundsMetal-Metal BondingCarbonyl Cluster CompoundsCOMPOUNDS WITH S-, P-, AND F-BLOCK ELEMENTSAlkali and Alkaline Earth MetalsMain Group ElementsLanthanoids and ActinoidsConclusionsPART III: Practice of Molecular MechanicsTHE MODEL, THE RULES, AND THE PITFALLSIntroductionThe Starting ModelThe Force FieldThe Energy Minimization ProcedureLocal and Global Energy MinimaPitfalls,
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Interpretation, and CommunicationTUTORIALIntroduction to the Momec3 ProgramBuilding a Simple Metal ComplexOptimizing the StructureBuilding a Set of ConformersCalculating the Strain Energies and Isomer Distribution of a Set of ConformersConstructing and Optimizing a Set of Isomers AutomaticallyBuilding More Difficult Metal ComplexesAnalyzing StructuresPotential Energy Functions I: Bond Length, Valence Angle, Torsion Angle, Twist Angle, and Out-of-Plane Deformation FunctionsPotential Energy Functions II: Non-Bonded InteractionsForce-Field Parameters I: Developing a Force Field for Cobalt(III) Hexaamines - Normal Bond DistancesForce-Field Parameters II: Refining the New Force Field - Very Short Bond DistancesForce-Field Parameters III: Refining the New Force Field - Very Long Bond DistancesForce-Field Parameters IV: Comparison of Isomer Distributions Using Various Cobalt(III) Amine Force FieldsForce-Field Parameters V: Parameterizing a New Potential - The Tetrahedral Twist of Four-Coordinate CompoundsUsing Constraints to Compute Energy BarriersUsing Constraints to Compute Macrocyclic Ligand Hole SizesCavity Sizes of Unsymmetrical LigandsUsing Strain Energies to Compute Reduction Potentials of Coordination CompoundsUsing Force-Field Calculations with NMR DataOptimizing Structures with Rigid GroupsAPPENDIX 1: GlossaryAPPENDIX 2: Fundamental Constants, Units, and Conversion FactorsConstantsBasic SI UnitsDerived Units and Conversion FactorsEnergy Units in Molecular Mechanics CalculationsAPPENDIX 3: Software and Force FieldsAPPENDIX 4: Books on Molecular Modeling and Reviews on Inorganic Molecular ModelingList of Books on Molecular ModelingList of Reviews in the Field of Inorganic Molecular ModelingList of Publications on the Momec Force Field+ CD with full software version and tutorial supplements
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Autoren-Porträt von Peter Comba, Trevor W. Hambley
Peter Comba is Professor of Inorganic Chemistry at the University of Heidelberg, Germany. He obtained his Ph.D. from the University of Neuchâtel, France, in 1981. He became lecturer in Basel in 1992 and was shortly afterwards called to Heidelberg. He received the Humboldt and South Africa Research Awards in 2000 and spent visiting professorships in Leiden, the Netherlands, ANU and Pretoria. His research is divided between theory and practice of transition metal coordination chemistry - molecular modeling, thermodynamics, kinetics and mechanisms on the one hand, and synthesis, metal-based template reactions, catalysis and magnetochemistry on the other.Trevor Hambley is Associate Professor at Sydney University, Australia. He received his Ph.D. in 1982 frm the University of Adelaide, followed by a postdoctoral stay at Australia National University. He received the Edgeworth David Medal in 1989 and the SUPRA Supervisor of the Year and Excellence in Teaching Award in 1997 and 1998, respectively. His research interests are focused on Pt anti-cancer drugs, dihydrorotase and matrix metalloproteinase Inhibitors, crystal structure analysis and drug design, molecular mechanics and metal complexes as well as crystallography.
Bodo Martin is a computational chemist with Peter Comba at Heidelberg University. He obtained his Ph.D in Organic Chemistry in 2004 from the University of Erlangen, Germany, while researching in the group of Tim Clark.
Bibliographische Angaben
- Autoren: Peter Comba , Trevor W. Hambley
- 2009, 3. Aufl., XVIII, 326 Seiten, 2 farbige Abbildungen, 175 Schwarz-Weiss-Abbildungen, mit Abbildungen, Masse: 17,9 x 24,6 cm, Gebunden, Englisch
- Verlag: Wiley-VCH
- ISBN-10: 3527317996
- ISBN-13: 9783527317998
- Erscheinungsdatum: 19.08.2009
Sprache:
Englisch
Rezension zu „Molecular Modeling of Inorganic Compounds, w. CD-ROM “
Reviews of the previous editions:"The book will be a great help for graduate students in the area, and provide food for thought for the experts." Sarah L. Price, Univ. College, London"The book brings molecular modeling to the inorganic bench chemist." E. Hoyer, Leipzig"... the authors make a compelling justification for the success of molecular mechanics and it is encouraging to see just what can be achieved." Robert J. Deeth, University of Warwick"A particular service to the reader is the inclusion of a tutorial as third part of the book and a CD, (...) which allows the reader own first experiments with forcefield calculations in organometal and complex chemistry." Ralph Puchta, University of Erlangen-Nürnberg"The authors take special care to highlight possible pitfalls and offer advice on how to avoid them." Zeitschrift für Kristallographie, Oldenbourg Verlag
Pressezitat
Reviews of the previous editions:"The book will be a great help for graduate students in the area, and provide food for thought for the experts." Sarah L. Price, Univ. College, London"The book brings molecular modeling to the inorganic bench chemist." E. Hoyer, Leipzig"... the authors make a compelling justification for the success of molecular mechanics and it is encouraging to see just what can be achieved." Robert J. Deeth, University of Warwick"A particular service to the reader is the inclusion of a tutorial as third part of the book and a CD, [...] which allows the reader own first experiments with forcefield calculations in organometal and complex chemistry." Ralph Puchta, University of Erlangen-Nürnberg"The authors take special care to highlight possible pitfalls and offer advice on how to avoid them." Zeitschrift für Kristallographie, Oldenbourg Verlag
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