Introduction to Spectroscopy (4TH)

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Introduction to Spectroscopy (4TH)

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  • 言語 ENG,ENG
  • 商品コード 9780495114789
  • DDC分類 543

Table of Contents

    Molecular Formulas and What can be Learned     1  (14)
from Them
Elemental Analysis and Calculations 1 (4)
Determination of Molecular Mass 5 (1)
Molecular Formulas 5 (1)
Index of Hydrogen Deficiency 6 (3)
The Rule of Thirteen 9 (3)
A Quick Look Ahead to Simple Uses of Mass 12 (3)
Spectra
Problems 13 (1)
References 14 (1)
Infrared Spectroscopy 15 (90)
The Infrared Absoropion Process 16 (1)
Uses of the Infrared Spectrum 17 (1)
The Modes of Stretching and Bending 18 (2)
Bond Properties and Absorption Trends 20 (3)
The Infrared Spectrometer 23 (3)
Dispersive Infrared Spectrometers 23 (2)
Fourier Transform Spectrometers 25 (1)
Preparation of Samples for Infrared 26 (1)
Spectroscopy
What to Look for When Examining Infrared 26 (2)
Spectra
Correlation Charts and Tables 28 (2)
How to Approach the Analysis of a 30 (1)
Spectrum (Or What You Can Tell at a
Glance)
Hydrocarbons: Alkanes, Alkenes, and 31 (12)
Alkynes
Alkanes 31 (2)
Alkenes 33 (2)
Alkynes 35 (8)
Aromatic Rings 43 (4)
Alcohols and Phenols 47 (3)
Ethers 50 (2)
Carbonyl Compounds 52 (22)
Factors that Influence the C=O 54 (2)
Stretching Vibration
Aldehydes 56 (2)
Ketones 58 (4)
Carboxylic Acids 62 (2)
Esters 64 (6)
Amides 70 (2)
Acid Chlorides 72 (1)
Anhydrides 73 (1)
Amines 74 (3)
Nitriles, Isocyanates, Isothiocyanates, 77 (2)
and Imines
Nitro Compounds 79 (1)
Carboxylate Salts, Amine Salts, and Amino 80 (1)
Acids
Sulfur Compounds 81 (3)
Phosphorus Compounds 84 (1)
Alkyl and Aryl Halides 84 (2)
The Background Spectrum 86 (19)
Problems 88 (16)
References 104(1)
Nuclear Magnetic Resonance Spectroscopy
PART ONE: BASIC CONCEPTS 105(72)
Nuclear Spin States 105(1)
Nuclear Magnetic Moments 106(1)
Absorption of Energy 107(2)
The Mechanism of Absorption (Resonance) 109(2)
Population Densities of Nuclear Spin 111(1)
States
The Chemical Shift and Shielding 112(2)
The Nuclear Magnetic Resonance 114(6)
Spectrometer
The Continuous-Wave (CW) Instrument 114(2)
The Pulsed Fourier Transform (FT) 116(4)
Instrument
Chemical Equivalence---A Brief Overview 120(1)
Integrals and Integration 121(2)
Chemical Environment and Chemical Shift 123(1)
Local Diamagnetic Shielding 124(4)
Electronegativity Effects 124(2)
Hybridization Effects 126(1)
Acidic and Exchangeable Protons; 127(1)
Hydrogen Bonding
Magnetic Anisotropy 128(3)
Spin-Spin Splitting (n + 1) Rule 131(3)
The Origin of Spin-Spin Splitting 134(2)
The Ethyl Group (CH3CH2-) 136(1)
Pascal's Triangle 137(1)
The Coupling Constant 138(3)
A Comparison of NMR Spectra at Low- and 141(1)
High-Field Strengths
Survey of Typical 1H NMR Absorptions by 142(35)
Type of Compound
Alkanes 142(2)
Alkenes 144(1)
Aromatic Compounds 145(1)
Alkynes 146(2)
Alkyl Halides 148(1)
Alcohols 149(2)
Ethers 151(1)
Amines 152(1)
Nitriles 153(1)
Aldehydes 154(2)
Ketones 156(1)
Esters 157(1)
Carboxylic Acids 158(1)
Amides 159(1)
Nitroalkanes 160(1)
Problems 161(15)
References 176(1)
Nuclear Magnetic Resonance Spectroscopy
PART TWO: CARBON-13 SPECTRA, INCLUDING 177(56)
HETERONUCLEAR COUPLING WITH OTHER NUCLEI
The Carbon-13 Nucleus 177(1)
Carbon-13 Chemical Shifts 178(3)
Correlation Charts 178(2)
Calculation of 13C Chemical Shifts 180(1)
Proton-Coupled 13C Spectra---Spin-Spin 181(2)
Splitting of Carbon-13 Signals
Proton-Decoupled 13C Spectra 183(1)
Nuclear Overhauser Enhancement (NOE) 184(2)
Cross-Polarization: Origin of the Nuclear 186(3)
Overhauser Effect
Problems with Integration in 13C Spectra 189(1)
Molecular Relaxation Processes 190(2)
Off-Resonance Decoupling 192(1)
A Quick Dip into DEPT 192(3)
Some Sample Spectra---Equivalent Carbons 195(2)
Compounds with Aromatic Rings 197(2)
Carbon-13 NMR Solvents---Heteronuclear 199(4)
Coupling of Carbon to Deuterium
Heteronuclear Coupling of Carbon-13 to 203(1)
Fluorine-19
Heteronuclear Coupling of Carbon-13 to 204(2)
Phosphorus-31
Carbon and Proton NMR: How to Solve a 206(27)
Structure Problem
Problems 210(21)
References 231(2)
Nuclear Magnetic Resonance Spectroscopy
PART THREE: SPIN-SPIN COUPLING 233(96)
Coupling Constants: Symbols 233(1)
Coupling Constants: The Mechanism of 234(13)
Coupling
One-Bond Couplings (1J) 235(1)
Two-Bond Couplings (2J) 236(3)
Three-Bond Couplings (3J) 239(5)
Long-Range Couplings (4J-nJ) 244(3)
Magnetic Equivalence 247(5)
Spectra of Diastereotopic Systems 252(5)
Diastereotopic Methyl Groups: 252(2)
4-Methyl-2-pentanol
Diastereotopic Hydrogens: 254(3)
4-Methyl-2-pentanol
Nonequivalence within a Group---The Use 257(3)
of Tree Diagrams when the n + 1 Rule Fails
Measuring Coupling Constants from 260(8)
First-Order Spectra
Simple Multiplets---One Value of J (One 260(2)
Coupling)
Is the n + 1 Rule Ever Really Obeyed? 262(2)
More Complex Multiplets---More Than One 264(4)
Value of J
Second-Order Spectra---Strong Coupling 268(9)
First-Order and Second-Order Spectra 268(1)
Spin System Notation 269(1)
The A2, AB, and AX Spin Systems 270(1)
The AB2...AX2 and A2B2...A2X2 Spin 270(2)
Systems
Simulation of Spectra 272(1)
The Absence of Second-Order Effects at 272(1)
Higher Field
Deceptively Simple Spectra 273(4)
Alkenes 277(4)
Measuring Coupling Constants---Analysis 281(4)
of an Allylic System
Aromatic Compounds---Substituted Benzene 285(8)
Rings
Monosubstituted Rings 286(2)
para-Disubstituted Rings 288(3)
Other Substitution 291(2)
Coupling in Heteroaromatic Systems 293(36)
Problems 296(32)
References 328(1)
Nuclear Magnetic Resonance Spectroscopy
PART FOUR: OTHER TOPICS IN ONE-DIMENSIONAL NMR 329(258)
Protons on Oxygen: Alcohols 329(3)
Exchange in Water and D2O 332(6)
Acid/Water and Alcohol/Water Mixtures 332(1)
Deuterium Exchange 333(4)
Peak Broadening Due to Exchange 337(1)
Other Types of Exchange: Tautomerism 338(2)
Protons on Nitrogen: Amines 340(2)
Protons on Nitrogen: Quadrupole 342(3)
Broadening and Decoupling
Amides 345(2)
The Effect of Solvent on Chemical Shift 347(4)
Chemical Shift Reagents 351(3)
Chiral Resolving Agents 354(2)
Determining Absolute and Relative 356(3)
Configuration via NMR
Determining Absolute Configuration 356(2)
Determining Relative Configuration 358(1)
Nuclear Overhauser Effect Difference 359(22)
Spectra
Problems 362(18)
References 380(1)
Ultraviolet Spectroscopy 381(37)
The Nature of Electronic Excitations 381(2)
The Origin of UV Band Structure 383(1)
Principles of Absorption Spectroscopy 383(1)
Instrumentation 384(1)
Presentation of Spectra 385(1)
Solvents 386(1)
What Is a Chromophore? 387(3)
The Effect of Conjugation 390(1)
The Effect of Conjugation on Alkenes 391(3)
The Woodward-Fieser Rules for Dienes 394(3)
Carbonyl Compounds; Enones 397(3)
Woodward's Rules for Enones 400(2)
α,β-Unsaturated Aldehydes, 402(1)
Acids, and Esters
Aromatic Compounds 402(9)
Substituents with Unshared Electrons 404(2)
Substituents Capable of π-Conjugation 406(1)
Electron-Releasing and 406(1)
Electron-Withdrawing Effects
Disubstituted Benzene Derivatives 406(3)
Polynuclear Aromatic Hydrocarbons and 409(2)
Heterocyclic Compounds
Model Compound Studies 411(1)
Visible Spectra: Color in Compounds 412(1)
What to Look for in an Ultraviolet 413(5)
Spectrum: A Practical Guide
Problems 415(2)
References 417(1)
Mass Spectrometry 418(102)
The Mass Spectrometer: Overview 418(1)
Sample Introduction 419(1)
lonization Methods 420(9)
Electron lonization (EI) 420(1)
Chemical lonization (CI) 421(4)
Desorption lonization Techniques (SIMS, 425(1)
FAB, and MALDI)
Electrospray lonization (ESI) 426(3)
Mass Analysis 429(6)
The Magnetic Sector Mass Analyzer 429(1)
Double-Focusing Mass Analyzers 430(1)
Quadrupole Mass Analyzers 430(2)
Time-of-Flight Mass Analyzers 432(3)
Detection and Quantitation: The Mass 435(3)
Spectrum
Determination of Molecular Weight 438(3)
Determination of Molecular Formulas 441(4)
Precise Mass Determination 441(1)
Isotope Ratio Data 441(4)
Structural Analysis and Fragmentation 445(51)
Patterns
Stevenson's Rule 446(1)
The Initial lonization Event 447(1)
Radical-site Initiated Cleavage: 448(1)
α-Cleavage
Charge-site Initiated Cleavage: 448(1)
Inductive Cleavage
Two-Bond Cleavage 449(1)
Retro Diels-Adler Cleavage 450(1)
McLafferty Rearrangements 450(1)
Other Cleavage Types 451(1)
Alkanes 451(3)
Cycloalkanes 454(1)
Alkenes 455(4)
Alkynes 459(1)
Aromatic Hydrocarbons 459(5)
Alcohols and Phenols 464(6)
Ethers 470(2)
Aldehydes 472(1)
Ketones 473(4)
Esters 477(5)
Carboxylic Acids 482(2)
Amines 484(4)
Selected Nitrogen and Sulfur Compounds 488(4)
Alkyl Chlorides and Alkyl Bromides 492(4)
Strategic Approach to Analyzing Mass 496(1)
Spectra and Solving Problems
Computerized Matching of Spectra with 497(23)
Spectral Libraries
Problems 498(21)
References 519(1)
Combined Structure Problems 520(67)
Example 1 522(2)
Example 2 524(2)
Example 3 526(3)
Example 4 529(2)
Problems 531(55)
Sources of Additional Problems 586(1)
Nuclear Magnetic Resonance Spectroscopy
PART FIVE: ADVANCED NMR TECHNIQUES 587
Pulse Sequences 587(2)
Pulse Widths, Spins, and Magnetization 589(4)
Vectors
Pulsed Field Gradients 593(2)
The DEPT Experiment 595(3)
Determining the Number of Attached 598(4)
Hydrogens
Methine Carbons (CH) 598(1)
Methylene Carbons (CH2) 599(2)
Methyl Carbons (CH3) 601(1)
Quaternary Carbons (C) 601(1)
The Final Result 602(1)
Introduction to Two-Dimensional 602(1)
Spectroscopic Methods
The COSY Technique 602(6)
An Overview of the COSY Experiment 603(1)
How to Read COSY Spectra 604(4)
The HETCOR Technique 608(4)
An Overview of the HETCOR Experiment 608(1)
How to Read HETCOR Spectra 609(3)
Inverse Detection Methods 612(1)
The NOESY Experiment 613(1)
Magnetic Resonance Imaging 614(2)
Solving a Structural Problem Using 616
Combined 1-D and 2-D Techniques
Index of Hydrogen Deficiency and 616(1)
Infrared Spectrum
Carbon-13 NMR Spectrum 617(1)
DEPT Spectrum 617(2)
Proton NMR Spectrum 619(2)
COSY NMR Spectrum 621(1)
HETCOR (HSQC) NMR Spectrum 622(1)
Problems 623(34)
References 657
ANSWERS TO SELECTED PROBLEMS ANS-1
APPENDICES
Appendix 1 Infrared Absorption 1 (7)
Frequencies of Functional Groups
Appendix 2 Approximate 1H Chemical Shift 8 (1)
Ranges (ppm) for Selected Types of Protons
Appendix 3 Some Representative 1H 9 (3)
Chemical Shift Values for Various Types
of Protons
Appendix 4 1H Chemical Shifts of Selected 12 (1)
Heterocyclic and Polycyclic Aromatic
Compounds
Appendix 5 Typical Proton Coupling 13 (4)
Constants
Appendix 6 Calculation of Proton (1H) 17 (4)
Chemical Shifts
Appendix 7 Approximate 13C Chemical-Shift 21 (1)
Values (ppm) for Selected Types of Carbon
Appendix 8 Calculation of 13C Chemical 22 (10)
Shifts
Appendix 9 13C Coupling Constants 32 (1)
Appendix 10 1H and 13C Chemical Shifts 33 (1)
for Common NMR Solvents
Appendix 11 Tables of Precise Masses and 34 (6)
Isotopic Abundance Ratios for Molecular
Ions under Mass 100 Containing Carbon,
Hydrogen, Nitrogen, and Oxygen
Appendix 12 Common Fragment Ions under 40 (3)
Mass 105
Appendix 13 A Handy-Dandy Guide to Mass 43 (3)
Spectral Fragmentation Patterns
Appendix 14 Index of Spectra 46
Index 1