05600nam 22007573u 450 991013975180332120210114092725.01-282-68809-X97866126880963-527-62812-63-527-62813-4(CKB)1000000000790388(EBL)481435(OCoLC)495194020(SSID)ssj0000340522(PQKBManifestationID)11215314(PQKBTitleCode)TC0000340522(PQKBWorkID)10387053(PQKB)10850009(MiAaPQ)EBC481435(PPN)243204418(EXLCZ)99100000000079038820131104d2009|||| u|| |engur|n|---|||||txtccrMolecular Modeling of Inorganic Compounds[electronic resource]3rd ed.Hoboken Wiley20091 online resource (346 p.)Description based upon print version of record.3-527-31799-6 Molecular Modeling of Inorganic Compounds; Contents; Preface to the Third Edition; Preface to the Second Edition; Preface to the First Edition; Part I: Theory; 1 Introduction; 1.1 Molecular Modeling; 1.2 Historical Background; 2 Molecular Modeling Methods in Brief; 2.1 Molecular Mechanics; 2.2 Quantum Mechanics; 2.2.1 Hartree-Fock Calculations; 2.2.2 Semi-Empirical Approaches; 2.2.3 Density Functional Theory; 2.2.4 Methods and Basis Sets; 2.3 Other Methods; 2.3.1 Conformational Searching; 2.3.1.1 Stochastic Methods; 2.3.1.2 Molecular Dynamics; 2.3.2 Database Searching; 2.3.3 Cluster Analysis2.3.4 Free Energy Perturbation2.3.5 QSAR; 3 Parameterization, Approximations and Limitations of Molecular Mechanics; 3.1 Concepts; 3.2 Potential Energy Functions; 3.2.1 Bond Length Deformation; 3.2.2 Valence Angle Deformation; 3.2.3 Torsion Angle Deformation; 3.2.4 Cross-Terms; 3.2.5 van der Waals Interactions; 3.2.6 Electrostatic Interactions; 3.2.7 Hydrogen Bonding Interactions; 3.2.8 Out-of-Plane Deformation; 3.3 Force-Field Parameters; 3.3.1 Bond Length Deformation; 3.3.2 Valence Angle Deformation; 3.3.3 Torsion Angle Deformation; 3.3.4 Out-of-Plane Deformation3.3.5 Non-Bonded Interactions3.3.6 Electrostatic Interactions; 3.3.7 Hydrogen-Bonding Interactions; 3.4 Spectroscopic Force Fields; 3.5 Model and Reality; 3.6 Electronic Effects; 3.7 The Environment; 3.8 Entropy Effects; 3.9 Summary; 4 Computation; 4.1 Input and Output; 4.2 Energy Minimization; 4.2.1 The Simplex Method; 4.2.2 Gradient Methods; 4.2.3 Conjugate-Gradient Methods; 4.2.4 The Newton-Raphson Method; 4.2.5 Least-Squares Methods; 4.3 Constraints and Restraints; 5 The Multiple Minima Problem; 5.1 Deterministic Methods; 5.2 Stochastic Methods; 5.3 Molecular Dynamics5.4 Practical Considerations5.5 Making Use of Experimental Data; 6 Conclusions; Part II: Applications; 7 Structural Aspects; 7.1 Accuracy of Structure Prediction; 7.2 Molecular Visualization; 7.3 Isomer Analysis; 7.4 Analysis of Structural Trends; 7.5 Prediction of Complex Polymerization; 7.6 Unraveling Crystallographic Disorder; 7.7 Enhanced Structure Determination; 7.8 Comparison with Solution Properties; 8 Stereoselectivities; 8.1 Conformational Analysis; 8.2 Enantioselectivities; 8.2.1 Racemate Separation; 8.2.2 Stereoselective Synthesis; 8.2.3 Prediction of Enantioinduction8.3 Structure Evaluation8.4 Mechanistic Information; 9 Metal Ion Selectivity; 9.1 Chelate Ring Size; 9.2 Macrocycle Hole Size; 9.3 Preorganization; 9.4 Quantitative Correlations Between Strain and Stability Differences; 9.5 Conclusions; 10 Spectroscopy; 10.1 Vibrational Spectroscopy; 10.2 Electronic Spectroscopy; 10.3 EPR Spectroscopy; 10.4 NMR Spectroscopy; 10.5 QM-Based Methods; 11 Electron Transfer; 11.1 Redox Potentials; 11.2 Electron-Transfer Rates; 12 Electronic Effects; 12.1 d-Orbital Directionality; 12.2 The trans Influence; 12.3 Jahn-Teller Distortions; 13 Bioinorganic Chemistry13.1 Complexes of Amino Acids and PeptidesAfter 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.Chemical modelsInorganic compounds --Mathematical modelsInorganic compoundsMathematical modelsChemical modelsChemistryHILCCPhysical & Theoretical ChemistryHILCCPhysical Sciences & MathematicsHILCCChemical models.Inorganic compounds --Mathematical models.Inorganic compoundsMathematical modelsChemical modelsChemistryPhysical & Theoretical ChemistryPhysical Sciences & Mathematics541.22015118Comba Peter621773Hambley Trevor W928889Martin Bodo985001AU-PeELAU-PeELAU-PeELBOOK9910139751803321Molecular Modeling of Inorganic Compounds2250779UNINA