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Produktbild: Molecular Modeling of Inorganic Compounds

Molecular Modeling of Inorganic Compounds

215,99 €

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Beschreibung

Produktdetails

Einband

Gebundene Ausgabe

Erscheinungsdatum

19.08.2009

Abbildungen

schwarz-weiss Illustrationen, farbige Illustrationen

Verlag

Wiley-VCH

Seitenzahl

344

Maße (L/B/H)

24,6/17,9/2,5 cm

Gewicht

796 g

Auflage

3. Auflage

Sprache

Englisch

ISBN

978-3-527-31799-8

Beschreibung

Rezension

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

Produktdetails

Einband

Gebundene Ausgabe

Erscheinungsdatum

19.08.2009

Abbildungen

schwarz-weiss Illustrationen, farbige Illustrationen

Verlag

Wiley-VCH

Seitenzahl

344

Maße (L/B/H)

24,6/17,9/2,5 cm

Gewicht

796 g

Auflage

3. Auflage

Sprache

Englisch

ISBN

978-3-527-31799-8

Herstelleradresse

Wiley-VCH GmbH
product_safety@wiley.com
Wiley-VCH GmbH, Boschstrasse 12, DE-69469 Weinheim

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  • Produktbild: Molecular Modeling of Inorganic Compounds
  • PART I: Theory

    INTRODUCTION
    Molecular Modeling
    Historical Background
    MOLECULAR MOEDLING METHODS IN BRIEF
    Molecular Mechanics
    Quantum Mechanics
    Other Methods
    PARAMETERIZATION, APPROXIMATIONS AND LIMITATIONS OF MOLECULAR MECHANICS
    Concepts
    Potential Energy Functions
    Force-Field Parameters
    Spectroscopic Force Fields
    Model and Reality
    Electronic Effects
    The Environment
    Entropy Effects
    Summary
    COMPUTATION
    Input and Output
    Energy Minimization
    Constraints and Restraints
    THE MULTIPLE MINIMA PROBLEM
    Deterministic Methods
    Stochastic Methods
    Molecular Dynamics
    Practical Considerations
    Making Use of Experimental Data
    CONCLUSIONS

    PART II: Applications

    STRUCTURAL ASPECTS
    Accuracy of Structure Prediction
    Molecular Visualization
    Isomer Analysis
    Analysis of Structural Trends
    Prediction of Complex Polymerization
    Unraveling Crystallographic Disorder
    Enhanced Structure Determination
    Comparison with Solution Properties
    STEREOSELECTIVITIES
    Conformational Analysis
    Enantioselectivities
    Structure Evaluation
    Mechanistic Information
    METAL ION SELECTIVITY
    Chelate Ring Size
    Macrocycle Hole Size
    Preorganization
    Quantitative Correlations Between Strain and Stability Differences
    Conclusions
    SPECTROSCOPY
    Vibrational Spectroscopy
    Electronic Spectroscopy
    EPR Spectroscopy
    NMR Spectroscopy
    QM-Based Methods
    ELECTRON TRANSFER
    Redox Potentials
    Electron-Transfer Rates
    ELECTRONIC EFFECTS
    d-Orbital Directionality
    The trans Influence
    Jahn-Teller Distortions
    BIOINORGANIC CHEMISTRY
    Complexes of Amino Acids and Peptides
    Metalloproteins
    Metalloporphyrins
    Metal-Nucleotide and Metal-DNA Interactions
    Other Systems
    Conclusions
    ORGANOMETALLICS
    Metallocenes
    Transition Metal-Allyl Systems
    Transition Metal-Phosphine Compounds
    Metal-Metal Bonding
    Carbonyl Cluster Compounds
    COMPOUNDS WITH S-, P-, AND F-BLOCK ELEMENTS
    Alkali and Alkaline Earth Metals
    Main Group Elements
    Lanthanoids and Actinoids
    Conclusions

    PART III: Practice of Molecular Mechanics

    THE MODEL, THE RULES, AND THE PITFALLS
    Introduction
    The Starting Model
    The Force Field
    The Energy Minimization Procedure
    Local and Global Energy Minima
    Pitfalls, Interpretation, and Communication
    TUTORIAL
    Introduction to the Momec3 Program
    Building a Simple Metal Complex
    Optimizing the Structure
    Building a Set of Conformers
    Calculating the Strain Energies and Isomer Distribution of a Set of Conformers
    Constructing and Optimizing a Set of Isomers Automatically
    Building More Difficult Metal Complexes
    Analyzing Structures
    Potential Energy Functions I: Bond Length, Valence Angle, Torsion Angle, Twist Angle, and Out-of-Plane Deformation Functions
    Potential Energy Functions II: Non-Bonded Interactions
    Force-Field Parameters I: Developing a Force Field for Cobalt(III) Hexaamines - Normal Bond Distances
    Force-Field Parameters II: Refining the New Force Field - Very Short Bond Distances
    Force-Field Parameters III: Refining the New Force Field - Very Long Bond Distances
    Force-Field Parameters IV: Comparison of Isomer Distributions Using Various Cobalt(III) Amine Force Fields
    Force-Field Parameters V: Parameterizing a New Potential - The Tetrahedral Twist of Four-Coordinate Compounds
    Using Constraints to Compute Energy Barriers
    Using Constraints to Compute Macrocyclic Ligand Hole Sizes
    Cavity Sizes of Unsymmetrical Ligands
    Using Strain Energies to Compute Reduction Potentials of Coordination Compounds
    Using Force-Field Calculations with NMR Data
    Optimizing Structures with Rigid Groups

    APPENDIX 1: Glossary
    APPENDIX 2: Fundamental Constants, Units, and Conversion Factors
    Constants
    Basic SI Units
    Derived Units and Conversion Factors
    Energy Units in Molecular Mechanics Calculations
    APPENDIX 3: Software and Force Fields
    APPENDIX 4: Books on Molecular Modeling and Reviews on Inorganic Molecular Modeling
    List of Books on Molecular Modeling
    List of Reviews in the Field of Inorganic Molecular Modeling
    List of Publications on the Momec Force Field

    + CD with full software version and tutorial supplements