Molecular Modeling of Inorganic Compounds, w. CD-ROM

In many branches of chemistry, molecular modeling is a well-established and powerful tool for the investigation of complex structures. This book shows how the method has been and can be successfully applied to inorganic and coordination compounds.
In the first part a general introduction to molecular modeling is given which will be of use for chemists in all areas. The second part contains a discussion of many carefully selected examples, chosen to illustrate the wide range of applicability of molecular modeling to metal complexes and the approaches being taken to deal with some of the difficulties encountered. In the third part, the reader is shown how to apply molecular modeling to a new system and how to interpret the results. Using freely available software the reader can work through 20 tutorial lessons, based on examples from the literature and discussed elsewhere in the book.
The authors take special care to highlight the possible pitfalls and offer advice on how to avoid them. Therefore, this book will be invaluable to anyone working in or entering the field.

List of contents

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, 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

About the author

Peter Comba is Professor of Inorganic Chemistry at the University of Heidelberg, Germany. He obtained his Ph.D. in 1981 from the University of Neuchâtel, Switzerland. After postdoctoral positions at the Australian National University 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, magnetochemistry, thermodynamics, kinetics and mechanisms, synthesis and catalysis.

Trevor Hambley is Full Professor at The University of Sydney, Australia. He received his Ph.D. in 1982 from the University of Adelaide, followed by a postdoctoral stay the Australian National University. He received the Edgeworth David Medal in 1989 and awards for Research Supervision and Teaching in 1997, 1998, and 2008. His research interests are focused on hypoxia and tumour selective agents, Pt anti-cancer drugs, matrix metalloproteinase targeting agents, and drug design and development.

Bodo Martin is a computational chemist with Peter Comba at the University of Heidelberg. He obtained his Ph.D. in organic chemistry in 2004 from the University of Erlangen, Germany in the group of Tim Clark. His research includes the application of quantum chemical methods, semi-empirical method development (polarizabilities, dispersion), molecular mechanics development and computer science.

Summary

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.

Report

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

Product details

• Authors: Pete Comba, Peter Comba, Trevor Hambley, Trevor W Hambley, Trevor W. Hambley, Bodo Martin
• Publisher: Wiley-VCH
• Languages: English
• Product format: Hardback
• Released: 31.03.2015
• EAN: 9783527317998
• ISBN: 978-3-527-31799-8
• No. of pages: 326
• Dimensions: 178 mm x 247 mm x 22 mm
• Weight: 796 g
• Illustrations: 175 SW-Abb., 2 Farbabb.
• Subjects: Natural sciences, medicine, IT, technology > Chemistry > Inorganic chemistry; Chemie, Anorganische Chemie, chemistry, Materialwissenschaften, Materials science, Inorganic Chemistry, Computational Chemistry u. Molecular Modeling, Materialwissenschaften / Theorie, Modellierung u. Simulation, Computational Chemistry & Molecular Modeling, Theory, Modeling & Simulation, Metallorganische Verbindungen, Coordination Chemistry, Koordinationschemie, Komplexchemie