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(现代物理有机化学)Modern Physical Organic Chemistry

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    书籍信息:
    标题: Modern Physical Organic Chemistry【现代物理有机化学】
    语言: English
    格式: pdf
    大小: 540.7M
    页数: 1136
    年份: 2006
    作者: E. Anslyn, D. Dougherty
    出版社: Univ. Sci. Books


    目录
    Title Page......Page 1
    Abbreviated Contents......Page 3
    Contents......Page 5
    Preface......Page 21
    PART I  -  MOLECULAR STRUCTURE AND THERMODYNAMICS......Page 29
    1  Introduction to Structure and Models of Bonding......Page 31
    1.1.1 Quantum Numbers and Atomic Orbitals......Page 32
    1.1.2 Electron Configurations and Electronic Diagrams......Page 33
    1.1.4 Formal Charge......Page 34
    1.1.5 VSEPR......Page 35
    1.1.6 Hybridization......Page 36
    1.1.7 A Hybrid Valence Bond/Molecular Orbital Model of Bonding......Page 38
    1.1.8 Polar Covalent Bonding......Page 40
    1.1.9 Bond Dipoles, Molecular Dipoles, and Quadrupoles......Page 45
    1.1.10 Resonance......Page 48
    1.1.11 Bond Lengths......Page 50
    1.1.12 Polarizability......Page 52
    1.2 A More Modern Theory of Organic Bonding......Page 54
    1.2.1 Molecular Orbital Theory......Page 55
    1.2.2 A Method for QMOT......Page 56
    1.2.3 Methyl in Detail......Page 57
    1.2.4 The CH2 Group in Detail......Page 61
    1.3 Orbital Mixing-Building Larger Molecules......Page 63
    1.3.1 Using Group Orbitals to Make Ethane......Page 64
    1.3.2 Using Group Orbitals to Make Ethylene......Page 66
    1.3.3 The Effects of Heteroatoms-Formaldehyde......Page 68
    1.3.5 Three More Examples of Building Larger Molecules from Group Orbital......Page 71
    1.3.6 Group Orbitals of Representative 'IT Systems: Benzene, Benzyl, and Allyl......Page 74
    1.3.7 Understanding Common Functional Groups as Perturbations of Allyl......Page 77
    1.3.8 The Three Center-Two Electron Bond......Page 78
    1.3.9 Summary of the Concepts Involved in Our Second Model of Bonding......Page 79
    1.4.1 Carbocations......Page 80
    1.4.2 Carbanions......Page 84
    1.4.3 Radicals......Page 85
    1.4.4 Carbenes......Page 86
    1.5 A Very Quick Look at Organometallic and Inorganic Bonding......Page 87
    Summary and Outlook......Page 89
    Exercises......Page 90
    2  Strain and Stability......Page 93
    2.1.1 The Concepts of Internal Strain and Relative Stability......Page 94
    2.1.2 Types of Energy......Page 96
    2.1.3 Bond Dissociation Energies......Page 98
    2.1.4 An Introduction to Potential Functions and Surfaces-Bond Stretches......Page 101
    2.1.5 Heats of Formation and Combustion......Page 105
    2.1.6 The Group Increment Method......Page 107
    2.2.1 Stability vs. Persistence......Page 110
    2.2.2 Radicals......Page 111
    2.2.3 Carbocations......Page 115
    2.2.4 Carbanions......Page 119
    2.3.1 Acyclic Systems-Torsional Potential Surfaces......Page 120
    2.3.2 Basic Cyclic Systems......Page 128
    2.4.1 Interactions Involving 'IT Systems......Page 140
    2.4.2 Effects of Multiple Heteroatoms......Page 148
    2.5.1 Long Bonds and Large Angles......Page 152
    2.5.2 Small Rings......Page 153
    2.5.3 Very Large Rotation Barriers......Page 155
    2.6 Molecular Mechanics......Page 156
    2.6.1 The Molecular Mechanics Model......Page 157
    2.6.2 General Comments on the Molecular Mechanics Method......Page 161
    2.6.3 Molecular Mechanics on Biomolecules and Unnatural Polymers-flModeling"......Page 163
    2.6.4 Molecular Mechanics Studies of Reactions......Page 164
    Summary and Outlook......Page 165
    Exercises......Page 166
    3.1 Solvent and Solution Properties......Page 173
    3.1.2 Solvent Scales......Page 174
    3.1.3 Solubility......Page 181
    3.1.4 Solute Mobility......Page 183
    3.1.5 The Thermodynamics of Solutions......Page 185
    3.2 Binding Forces......Page 190
    3.2.1 Ion Pairing Interactions......Page 191
    3.2.2 Electrostatic Interactions Involving Dipoles......Page 193
    3.2.3 Hydrogen Bonding......Page 196
    3.2.4 nEffects......Page 208
    3.2.5 Induced-Dipole Interactions......Page 214
    3.2.6 The Hydrophobic Effect......Page 217
    3.3 Computational Modeling of Solvation......Page 222
    3.3.1 Continuum Solvation Models......Page 224
    3.3.2 Explicit Solvation Models......Page 225
    3.3.3 Monte Carlo (MC) Methods......Page 226
    3.3.4 Molecular Dynamics (MD)......Page 227
    3.3.5 Statistical Perturbation Theory/Free Energy Perturbation......Page 228
    Summary and Outlook......Page 229
    Exercises......Page 230
    4.1 Thermodynamic Analyses of Binding Phenomena......Page 235
    4.1.1 General Thermodynamics of Binding......Page 236
    4.1.2 The Binding Isotherm......Page 244
    4.1.3 Experimental Methods......Page 247
    4.2 Molecular Recognition......Page 250
    4.2.1 Complementarity and Preorganization......Page 252
    4.2.2 Molecular Recognition with a Large Ion Pairing Component......Page 256
    4.3 Supramolecular Chemistry......Page 271
    Exercises......Page 281
    5.1 Bronsted Acid-Base Chemistry......Page 287
    5.2.1 pKa......Page 289
    5.2.2 pH......Page 290
    5.2.3 The Leveling Effect......Page 292
    5.2.5 Acidity Functions: Acidity Scales for Highly Concentrated Acidic Solutions......Page 294
    5.2.6 Super Acids......Page 298
    5.3 Nonaqueous Systems......Page 299
    5.3.2 Solution Phase vs. Gas Phase......Page 301
    5.4.1 Methods Used to Measure Weak Acid Strength......Page 304
    5.4.2 Two Guiding Principles for Predicting Relative Acidities......Page 305
    5.4.4 Resonance......Page 306
    5.4.7 Hybridization......Page 311
    5.4.9 Solvation......Page 312
    5.5 Acids and Bases of Biological Interest......Page 313
    5.6 Lewis Acids/Bases and Electrophiles/Nucleophiles......Page 316
    5.6.1 The Concept of Hard and Soft Acids and Bases, General Lessons for Lewis Acid-Base Interactions, and Relative Nudeophilicity......Page 317
    Exercises......Page 320
    6.1 Stereogenicityand Stereoisomerism......Page 325
    6.1.1 Basic Concepts and Terminology......Page 326
    6.1.2 Stereochemical Descriptors......Page 331
    6.1.3 Distinguishing Enantiomers......Page 334
    6.2.2 Chirality and Symmetry......Page 339
    6.2.3 Symmetry Arguments......Page 341
    6.2.4 Focusing on Carbon......Page 342
    6.3.1 Homotopic, Enantiotopic, and Diastereotopic......Page 343
    6.3.2 Topicity Descriptors-Pro-RI Pro-S and Re/Si......Page 344
    6.4.1 Simple Guidelines for Reaction Stereochemistry......Page 345
    6.4.2 Stereospecific and Stereoselective Reactions......Page 347
    6.5 Symmetry and Time Scale......Page 350
    6.6 Topological and Supramolecular Stereochemistry......Page 352
    6.6.1 Loops and Knots......Page 353
    6.6.3 Nonplanar Graphs......Page 354
    6.6.4 Achievements in Topological and Supramolecular Stereochemistry......Page 355
    6.7 Stereochemical Issues in Polymer Chemistry......Page 359
    6.8.1 The Linkages of Proteins, Nucleic Acids, and Polysaccharides......Page 361
    6.8.2 Helicity......Page 364
    6.8.3 The Origin of Chirality in Nature......Page 367
    6.9 Stereochemical Terminology......Page 368
    Exercises......Page 372
    PART II  -  REACTIVITY, KINETICS, AND MECHANISMS......Page 381
    7  Energy Surfaces and Kinetic Analyses......Page 383
    7.1 Energy Surfaces and Related Concepts......Page 384
    7.1.1 Energy Surfaces......Page 385
    7.1.2 Reaction Coordinate Diagrams......Page 387
    7.1.3 What is the Nature of the Activated Complex/Transition State?......Page 390
    7.1.4 Rates and Rate Constants......Page 391
    7.1.5 Reaction Order and Rate Laws......Page 392
    7.2.1 The Mathematics of Transition State Theory......Page 393
    7.2.2 Relationship to the Arrhenius Rate Law......Page 395
    7.2.3 Boltzmann Distributions and Temperature Dependence......Page 396
    7.2.4 Revisiting "What is the Nature of the Activated Complex?" and Why Does TST Work?......Page 397
    7.2.5 Experimental Determinations of Activation Parameters and Arrhenius Parameters......Page 398
    7.2.7 Is TST Completely Correct? The Dynamic Behavior of Organic Reactive Intermediates......Page 400
    7.3.1 The Hammond Postulate......Page 402
    7.3.2 The Reactivity vs. Selectivity Principle......Page 405
    7.3.3 The Curtin-Hammett Principle......Page 406
    7.3.4 Microscopic Reversibility......Page 407
    7.3.5 Kinetic vs. Thermodynamic Control......Page 408
    7.4.1 How Kinetic Experiments are Performed......Page 410
    7.4.2 Kinetic Analyses for Simple Mechanisms......Page 412
    7.5.1 Steady State Kinetics......Page 418
    7.5.2 Using the SSA to Predict Changes in Kinetic Order......Page 423
    7.5.3 Saturation Kinetics......Page 424
    7.6 Methods for Following Kinetics......Page 425
    7.6.2 Fast Kinetics Techniques......Page 426
    7.6.3 Relaxation Methods......Page 429
    7.6.4 Summary of Kinetic Analyses......Page 430
    7.7.1 Marcus Theory......Page 431
    7.7.2 Marcus Theory Applied to Electron Transfer......Page 433
    7.8.1 Variation in Transition State Structures Across a Series of Related Reactions-An Example Using Substitution Reactions......Page 435
    7.8.2 More O'Ferrall-Jencks Plots......Page 437
    7.8.3 Changes in Vibrational State Along the Reaction Coordinate­Relating the Third Coordinate to Entropy......Page 440
    Exercises......Page 441
    8.1 Isotope Effects......Page 449
    8.1.2 The Origin of Primary Kinetic Isotope Effects......Page 450
    8.1.3 The Origin of Secondary Kinetic Isotope Effects......Page 456
    8.1.4 Equilibrium Isotope Effects......Page 460
    8.1.5 Tunneling......Page 463
    8.1.6 Solvent Isotope Effects......Page 465
    8.2 Substituent Effects......Page 469
    8.2.1 The Origin of Substituent Effects......Page 471
    8.3.1 Sigma (0")......Page 473
    8.3.2 Rho (p)......Page 475
    8.3.3 The Power of Hammett Plots for Deciphering Mechanisms......Page 476
    8.3.4 Deviations from Linearity......Page 477
    8.3.5 Separating Resonance from Induction......Page 479
    8.4.1 Steric and Polar Effects-Taft Parameters......Page 482
    8.4.2 Solvent Effects-Grunwald-Winstein Plots......Page 483
    8.4.3 Schleyer Adaptation......Page 485
    8.4.4 Nucleophilicity and Nucleofugality......Page 486
    8.4.5 Swain-Scott Parameters-Nucleophilicity Parameters......Page 489
    8.4.6 Edwards and Ritchie Correlations......Page 491
    8.5.2 BLG......Page 492
    8.6 Why do Linear Free Energy Relationships Work?......Page 494
    8.6.1 General Mathematics of LFERs......Page 495
    8.6.2 Conditions to Create an LFER......Page 496
    8.6.4 Why does Enthalpy-Entropy Compensation Occur?......Page 497
    8.7 Summary of Linear Free Energy Relationships......Page 498
    8.8 Miscellaneous Experiments for Studying Mechanisms......Page 499
    8.8.1 Product Identification......Page 500
    8.8.2 Changing the Reactant Structure to Divert or Trap a Proposed Intermediate......Page 501
    8.8.3 Trapping and Competition Experiments......Page 502
    8.8.4 Checking for a Common Intermediate......Page 503
    8.8.6 Stereochemical Analysis......Page 504
    8.8.7 Isotope Scrambling......Page 505
    8.8.8 Techniques to Study Radicals: Clocks and Traps......Page 506
    8.8.10 Transient Spectroscopy......Page 508
    8.8.11 Stable Media......Page 509
    Exercises......Page 510
    9  Catalysis......Page 517
    9.1 General Principles of Catalysis......Page 518
    9.1.1 Binding the Transition State Better than the Ground State......Page 519
    9.1.2 A Thermodynamic Cycle Analysis......Page 521
    9.1.3 A Spatial Temporal Approach......Page 522
    9.2.2 Proximity as a Binding Phenomenon......Page 523
    9.2.3 Electrophilic Catalysis......Page 527
    9.2.5 Nucleophilic Catalysis......Page 530
    9.2.6 Covalent Catalysis......Page 532
    9.2.7 Strain and Distortion......Page 533
    9.3.1 Specific Catalysis......Page 535
    9.3.2 General Catalysis......Page 538
    9.3.3 A Kinetic Equivalency......Page 542
    9.3.4 Concerted or Sequential General-Acid-General-Base Catalysis......Page 543
    9.3.5 The Bronsted Catalysis Law and Its Ramifications......Page 544
    9.3.6 Predicting General-Acid or General-Base Catalysis......Page 548
    9.3.7 The Dynamics of Proton Transfers......Page 550
    9.4.1 Michaelis-Menten Kinetics......Page 551
    9.4.2 The Meaning of KMI kcatl and kca/KM......Page 552
    9.4.3 Enzyme Active Sites......Page 553
    9.4.4 [S] vs. KM-Reaction Coordinate Diagrams......Page 555
    9.4.5 Supramolecular Interactions......Page 557
    Summary and Outlook......Page 558
    Exercises......Page 559
    10  Organic Reaction Mechanisms, Part 1: Reactions Involving Additions and / or Eliminations......Page 565
    10.1 Predicting Organic Reactivity......Page 566
    10.1.1 A Useful Paradigm for Polar Reactions......Page 567
    10.1.3 In Preparation for the Following Sections......Page 569
    10.2 Hydration of Carbonyl Structures......Page 570
    10.2.1 Acid-Base Catalysis......Page 571
    10.2.2 The Thermodynamics of the Formation of Geminal Diols and Hemiacetals......Page 572
    10.3 Electrophilic Addition of Water to Alkenes and Alkynes: Hydration......Page 573
    10.3.3 Regiochemistry......Page 574
    10.3.4 Alkyne Hydration......Page 575
    10.4.2 Experimental Observations Related to Regiochemistry and Stereochemistry......Page 576
    10.5.1 Electron Pushing......Page 579
    10.5.3 Other Evidence Supporting a G Complex......Page 580
    10.5.4 Mechanistic Variants......Page 581
    10.6 Hydroboration......Page 582
    10.7 Epoxidation......Page 583
    10.8 Nucleophilic Additions to Carbonyl Compounds......Page 584
    10.8.1 Electron Pushing for a Few Nucleophilic Additions......Page 585
    10.8.2 Experimental Observations for Cyanohydrin Formation......Page 587
    10.8.3 Experimental Observations for Grignard Reactions......Page 588
    10.8.5 Orbital Considerations......Page 589
    10.8.6 Conformational Effects in Additions to Carbonyl Compounds......Page 590
    10.8.7 Stereochemistry of Nucleophilic Additions......Page 591
    10.9.3 Regiochemistry of Addition......Page 595
    10.9.4 Baldwin's Rules......Page 596
    10.10.1 Electron Pushing for Radical Additions......Page 597
    10.10.2 Radical Initiators......Page 598
    10.10.4 Termination......Page 599
    10.11 Carbene Additions and Insertions......Page 600
    10.11.2 Carbene Generation......Page 602
    10.11.3 Experimental Observations for Carbene Reactions......Page 603
    Eliminations......Page 604
    10.12.2 Stereochemical and Isotope Labeling Evidence......Page 605
    10.12.3 Catalysis of the Hydrolysis of Acetals......Page 606
    10.12.4 Stereoelectronic Effects......Page 607
    10.12.5 CrO3 Oxidation-The Jones Reagent......Page 608
    10.13.1 Electron Pushing and Definitions......Page 609
    10.13.2 Some Experimental Observations for E2 and E1 Reactions......Page 610
    10.13.3 Contrasting Elimination and Substitution......Page 611
    10.13.5 Kinetics and Experimental Observations for E1cB......Page 612
    10.13.6 Contrasting E2, E1, and E1cB......Page 614
    10.13.7 Regiochemistry of Eliminations......Page 616
    10.13.8 Stereochemistry of Eliminations-Orbital Considerations......Page 618
    10.13.9 Dehydration......Page 620
    10.13.10 Thermal Eliminations......Page 622
    Combining Addition and Elimination Reactions (Substitutions at sp2 Centers)......Page 624
    10.15 The Addition of Nitrogen Nucleophiles to Carbonyl Structures, Followed by Elimination......Page 625
    10.15.2 Acid-Base Catalysis......Page 626
    10.16 The Addition of Carbon Nucleophiles, Followed by Elimination-The Wittig Reaction......Page 627
    10.17.1 General Electron-Pushing Schemes......Page 628
    10.17.2 Isotope Scrambling......Page 629
    10.17.3 Predicting the Site of Cleavage for Acyl Transfers from Esters......Page 630
    10.18.1 Electron Pushing for Electrophilic Aromatic Substitutions......Page 635
    10.18.3 Intermediate Complexes......Page 636
    10.18.4 Regiochemistry and Relative Rates of Aromatic Substitution......Page 637
    10.19.2 Experimental Observations......Page 639
    10.20.1 Electron Pushing for Benzyne Reactions......Page 640
    10.20.3 Substituent Effects......Page 641
    10.22.1 Electron Pushing......Page 643
    10.22.3 Regiochemistry......Page 644
    Exercises......Page 645
    Substitution a to a Carbonyl Center: Enol and Enolate Chemistry......Page 655
    11.1.2 The Thermodynamics of Enol Formation......Page 656
    11.1.4 Kinetic vs. Thermodynamic Control in Enolate and Enol Formation......Page 657
    11.2.2 A Few Experimental Observations......Page 659
    11.3.1 Electron Pushing......Page 660
    11.3.2 Stereochemistry: Conformational Effects......Page 661
    11.4.2 Conformational Effects on the Aldol Reaction......Page 662
    11.5.1 SN2 and SN1 Electron-Pushing Examples......Page 665
    11.5.2 Kinetics......Page 666
    11.5.3 Competition Experiments and Product Analyses......Page 667
    11.5.4 Stereochemistry......Page 668
    11.5.6 Solvent Effects......Page 671
    11.5.8 An Overall Picture of SN2 and SNI Reactions......Page 674
    11.5.9 Structure-Function Correlations with the Nucleophile......Page 676
    11.5.11 Structure-Function Correlations with the R Group......Page 679
    11.5.12 Carbocation Rearrangements......Page 684
    11.5.13 Anchimeric Assistance in SN1 Reactions......Page 687
    11.5.14 SN1 Reactions Involving Non-Classical Carbocations......Page 689
    11.5.16 The Interplay Between Substitution and Elimination......Page 695
    11.6.1 The SET Reaction-Electron Pushing......Page 696
    11.6.3 Radical Rearrangements as Evidence......Page 697
    11.6.5 The SRNI Reaction-Electron Pushing......Page 698
    11.7.3 Regiochemistry of Free Radical Halogenation......Page 699
    11.7.4 Autoxidation: Addition of O2 into C-H Bonds......Page 701
    11.8 Migrations to Electrophilic Carbons......Page 702
    11.8.3 Migratory Aptitudes in the Pinacol Rearrangement......Page 703
    11.8.4 Stereoelectronic and Stereochemical Considerations in the Pinacol Rearrangement......Page 704
    11.9.1 Electron Pushing in the Beckmann Rearrangement......Page 706
    11.9.2 Electron Pushing for the Hofmann Rearrangement......Page 707
    11.9.5 A Few Experimental Observations for the Beckmann Rearrangement......Page 708
    11.9.7 A Few Experimental Observations for the Baeyer-Villiger Oxidation......Page 709
    11.10.1 Electron Pushing......Page 710
    11.11.1 Hydrogen Shifts......Page 711
    11.11.2 Aryl and Vinyl Shifts......Page 712
    11.12 Rearrangements and Isomerizations Involving Biradicals......Page 713
    11.12.1 Electron Pushing Involving Biradicals......Page 714
    11.12.2 Tetramethylene......Page 715
    11.12.3 Trimethylene......Page 717
    11.12.4 Trimethylenemethane......Page 721
    Exercises......Page 723
    12.1 The Basics of Organometallic Complexes......Page 733
    12.1.1 Electron Counting and Oxidation State......Page 734
    12.1.3 Standard Geometries......Page 738
    12.1.5 Electron Pushing with Organometallic Structures......Page 739
    12.1.6 d Orbital Splitting Patterns......Page 740
    12.1.7 Stabilizing Reactive Ligands......Page 741
    12.2.1 Ligand Exchange Reactions......Page 742
    12.2.2 Oxidative Addition......Page 745
    12.2.3 Reductive Elimination......Page 752
    12.2.4 a- and B-Eliminations......Page 755
    12.2.5 Migratory Insertions......Page 757
    12.2.6 Electrophilic Addition to Ligands......Page 761
    12.2.7 Nucleophilic Addition to Ligands......Page 762
    12.3 Combining the Individual Reactions into  Overall Transformations and Cycles......Page 765
    12.3.2 The Monsanto Acetic Acid Synthesis......Page 766
    12.3.3 Hydroformylation......Page 767
    12.3.4 The Water-Gas Shift Reaction......Page 768
    12.3.5 Olefin Oxidation-The Wacker Process......Page 769
    12.3.6 Palladium Coupling Reactions......Page 770
    12.3.7 Allylic Alkylation......Page 771
    12.3.8 Olefin Metathesis......Page 772
    Summary and Outlook......Page 775
    Exercises......Page 776
    13  Organic Polymer and Materials Chemistry......Page 781
    13.1.1 Molecular Weight Analysis of Polymers......Page 782
    13.1.2 Thermal Transitions-Thermoplastics and Elastomers......Page 785
    13.1.3 Basic Polymer Topologies......Page 787
    13.1.4 Polymer-Polymer Phase Behavior......Page 788
    13.1.5 Polymer Processing......Page 790
    13.1.6 Novel Topologies-Dendrimers and Hyperbranched Polymers......Page 791
    13.1.7 Liquid Crystals......Page 797
    13.1.8 Fullerenes and Carbon Nanotubes......Page 803
    13.2.1 General Issues......Page 807
    13.2.2 Polymerization Kinetics......Page 810
    13.2.3 Condensation Polymerization......Page 816
    13.2.4 Radical Polymerization......Page 819
    13.2.5 Anionic Polymerization......Page 821
    13.2.7 Ziegler-Natta and Related Polymerizations......Page 822
    13.2.8 Ring-Opening Polymerization......Page 825
    13.2.9 Group Transfer Polymerization (GTP)......Page 827
    Summary and Outlook......Page 828
    Exercises......Page 829
    PART III  -  ELECTRONIC STRUCTURE: THEORY AND APPLICATIONS......Page 833
    14  Advanced Concepts in Electronic Structure Theory......Page 835
    14.1.1 The Nature of Wavefunctions......Page 836
    14.1.3 The Hamiltonian......Page 837
    14.1.4 The Nature of the......Page 0
    14.1.5 Why do Bonds Form?......Page 840
    14.2.1 Ab Initio Molecular Orbital Theory......Page 843
    14.2.2 Secular Determinants-A Bridge Between Ab Initio, Semi-Empirical/ Approximate, and Perturbational Molecular Orbital Theory......Page 856
    14.2.3 Semi-Empirical and Approximate Methods......Page 861
    14.2.4 Some General Comments on Computational Quantum Mechanics......Page 863
    14.2.5 An Alternative: Density Functional Theory (OFT)......Page 864
    14.3 A Brief Overview of the Implementation and Results of HMOT......Page 865
    14.3.1 Implementing Hiickel Theory......Page 866
    14.3.2 HMOT of Cyclic Pi Systems......Page 868
    14.3.3 HMOT of Linear Pi Systems......Page 869
    14.3.4 Alternant Hydrocarbons......Page 870
    14.4 Perturbation Theory-Orbital Mixing Rules......Page 872
    14.4.2 Mixing of Non-Degenerate Orbitals-Second-Order Perturbations......Page 873
    14.5.1 Arenes: Aromaticity and Antiaromaticity......Page 874
    14.5.2 Cyclopropane and Cyclopropylcarbinyl-Walsh Orbitals......Page 876
    14.5.3 Planar Methane......Page 881
    14.5.4 Through-Bond Coupling......Page 882
    14.5.5 Unique Bonding Capabilities of Carbocations­-Non-Classical Ions and Hypervalent Carbon......Page 883
    14.5.6 Spin Preferences......Page 887
    14.6 Organometallic Complexes......Page 890
    14.6.1 Group Orbitals for Metals......Page 891
    14.6.2 The Isolobal Analogy......Page 894
    14.6.3 Using the Group Orbitals to Construct Organometallic Complexes......Page 895
    Exercises......Page 896
    15  Thermal Pericyclic Reactions......Page 905
    15.2 A Detailed Analysis of Two Simple Cycloadditions......Page 906
    15.2.1 Orbital Symmetry Diagrams......Page 907
    15.2.2 State Correlation Diagrams......Page 911
    15.2.3 Frontier Molecular Orbital (FMO) Theory......Page 916
    15.2.4 Aromatic Transition State Theory/Topology......Page 917
    15.2.5 The Generalized Orbital Symmetry Rule......Page 918
    15.2.7 Photochemical Peri cyclic Reactions......Page 920
    15.3 Cycloadditions......Page 921
    15.3.1 An Allowed Geometry for [2+2] Cycloadditions......Page 922
    15.3.3 General Experimental Observations......Page 923
    15.3.4 Stereochemistry and Regiochemistry of the Diels-Alder Reaction......Page 924
    15.3.6 Experimental Observations for 1,3-Dipolar Cycloadditions......Page 929
    15.3.7 Retrocycloadditions......Page 930
    15.4.1 Terminology......Page 931
    15.4.2 Theoretical Analyses......Page 932
    15.4.3 Experimental Observations: Stereochemistry......Page 934
    15.4.4 Torquoselectivity......Page 936
    15.5 Sigmatropic Rearrangements......Page 938
    15.5.1 Theory......Page 939
    15.5.2 Experimental Observations: A Focus on Stereochemistry......Page 941
    15.5.3 The Mechanism of the Cope Rearrangement......Page 944
    15.5.4 The Claisen Rearrangement......Page 949
    15.6 Cheletropic Reactions......Page 952
    15.6.1 Theoretical Analyses......Page 954
    15.6.2 Carbene Additions......Page 955
    Summary and Outlook......Page 956
    Exercises......Page 957
    16  Photochemistry......Page 963
    16.1.1 Electromagnetic Radiation......Page 964
    16.1.2 Absorption......Page 967
    16.1.3 Radiationless Vibrational Relaxation......Page 972
    16.1.4 Fluorescence......Page 973
    16.1.5 Internal Conversion (IC)......Page 977
    16.1.6 Intersystem Crossing (ISC)......Page 978
    16.1.7 Phosphorescence......Page 979
    16.1.9 Summary of Photophysical Processes......Page 980
    16.2.2 Quenching, Excimers, and Exciplexes......Page 981
    16.2.3 Energy Transfer I. The Dexter Mechanism-Sensitization......Page 984
    16.2.4 Energy Transfer II. The Forster Mechanism......Page 986
    16.2.5 FRET......Page 988
    16.3.1 Theoretical Considerations-Funnels......Page 990
    16.3.3 Olefin Isomerization......Page 993
    16.3.4 Reversal of Pericyclic Selection Rules......Page 996
    16.3.5 Photocycloaddition Reactions......Page 998
    16.3.6 The Di-Pi-Methane Rearrangement......Page 1002
    16.3.7 Carbonyls Part I: The Norrish I Reaction......Page 1004
    16.3.8 Carbonyls Part II: Photoreduction and the Norrish II Reaction......Page 1006
    16.3.9 Nitrobenzyl Photochemistry: JlCaged" Compounds......Page 1008
    16.3.10 Elimination of N2: Azo Compounds, Diazo Compounds, Diazirines, and Azides......Page 1009
    16.4.1 Potential Energy Surface for a Chemiluminescent Reaction......Page 1013
    16.4.2 Typical Chemiluminescent Reactions......Page 1014
    16.4.3 Dioxetane Thermolysis......Page 1015
    16.5 Singlet Oxygen......Page 1017
    Exercises......Page 1021
    17.1 Theory......Page 1029
    17.1.1 Infinite Pi Systems--An Introduction to Band Structures......Page 1030
    17.1.2 The Peierls Distortion......Page 1037
    17.1.3 Doping......Page 1039
    17.2.1 Conductivity......Page 1044
    17.2.2 Polyacetylene......Page 1045
    17.2.3 Polyarenes and Polyarenevinylenes......Page 1046
    17.2.4 Polyaniline......Page 1049
    17.3 Organic Magnetic Materials......Page 1050
    17.3.1 Magnetism......Page 1051
    17.3.2 The Molecular Approach to Organic Magnetic Materials......Page 1052
    17.3.3 The Polymer Approach to Organic Magnetic Materials­-Very High-Spin Organic Molecules......Page 1055
    17.4 Superconductivity......Page 1058
    17.4.1 Organic Metals/Synthetic Metals......Page 1060
    17.5 Non-Linear Optics (NLO)......Page 1061
    17.6.1 Photolithography......Page 1064
    17.6.2 Negative Photoresists......Page 1065
    17.6.3 Positive Photoresists......Page 1066
    Summary and Outlook......Page 1069
    Exercises......Page 1070
    1  Conversion Factors and Other Useful Data......Page 1075
    2  Electrostatic Potential Surfaces for Representative Organic Molecules......Page 1077
    3  Group Orbitals of Common Functional Groups: Representative Examples Using Simple Molecules......Page 1079
    4  The Organic Structures of Biology......Page 1085
    A5.1 The Rudiments of Pushing Electrons......Page 1089
    A5.2 Electron Sources and Sinks for Two-Electron Flow......Page 1090
    A5.3 How to Denote Resonance......Page 1092
    A5.4 Common Electron-Pushing Errors......Page 1093
    A5.5 Complex Reactions-Drawing a Chemically Reasonable Mechanism......Page 1096
    A5.6 Two Case Studies of Predicting Reaction Mechanisms......Page 1097
    A5.7 Pushing Electrons for Radical Reactions......Page 1099
    Practice Problems for Pushing Electrons......Page 1101
    Reaction Mechanism Nomenclature......Page 1103
    Index......Page 1107

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