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,

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.

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

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