LEADER 05242nam 2200637Ia 450 001 9910877646403321 005 20200520144314.0 010 $a1-282-68809-X 010 $a9786612688096 010 $a3-527-62812-6 010 $a3-527-62813-4 035 $a(CKB)1000000000790388 035 $a(EBL)481435 035 $a(OCoLC)495194020 035 $a(SSID)ssj0000340522 035 $a(PQKBManifestationID)11215314 035 $a(PQKBTitleCode)TC0000340522 035 $a(PQKBWorkID)10387053 035 $a(PQKB)10850009 035 $a(MiAaPQ)EBC481435 035 $a(PPN)243204418 035 $a(EXLCZ)991000000000790388 100 $a20010321d2001 uy 0 101 0 $aeng 135 $aur|n|---||||| 181 $ctxt 182 $cc 183 $acr 200 10$aMolecular modeling of inorganic compounds /$fPeter Comba, Trevor W. Hambley 205 $a2nd, completely rev. and enl. ed. 210 $aWeinheim ;$aNew York $cWiley-VCH$dc2001 215 $a1 online resource (346 p.) 300 $aDescription based upon print version of record. 311 $a3-527-31799-6 320 $aIncludes bibliographical references (p. [309]-320) and index. 327 $aMolecular 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 Analysis 327 $a2.3.4 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 Deformation 327 $a3.3.5 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 Dynamics 327 $a5.4 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 Enantioinduction 327 $a8.3 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 Chemistry 327 $a13.1 Complexes of Amino Acids and Peptides 330 $aAfter 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. 606 $aInorganic compounds$xMathematical models 606 $aChemical models 615 0$aInorganic compounds$xMathematical models. 615 0$aChemical models. 676 $a541.22015118 700 $aComba$b Peter$0621773 701 $aHambley$b Trevor W$01751073 801 0$bMiAaPQ 801 1$bMiAaPQ 801 2$bMiAaPQ 906 $aBOOK 912 $a9910877646403321 996 $aMolecular modeling of inorganic compounds$94185892 997 $aUNINA