Introduction to Spectroscopy

, by Pavia, Donald L.; Lampman, Gary M.; Kriz, George S.

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ISBN: 9780030319617 | 0030319617
Cover: Paperback
Copyright: 7/13/2000

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A true introductory text for learning the spectroscopic techniques of Nuclear Magnetic Resonance, Infrared, Ultraviolet and Mass Spectrometry. It can be used in a stand alone spectroscopy course or as a supplement to the sophomore-level organic chemistry course.

Molecular Formulas and What Can be Learned from Them

(12)

Elemental Analysis and Calculations

(2)

Determination of Molecular Mass

(1)

Molecular Formulas

(1)

Index of Hydrogen Deficiency

(3)

The Rule of Thirteen

(3)

A Quick Look Ahead to Simple Uses of Mass Spectra

(3)

Problems

(1)

References

(1)

Infrared Spectroscopy

(89)

The Infrared Absorption Process

(1)

Uses of the Infrared Spectrum

(1)

The Modes of Stretching and Bending

(2)

Bond Properties and Absorption Trends

(2)

The Infrared Spectrometer

(3)

Dispersive Infrared Spectrometers

(3)

Fourier Transform Spectrometers

(1)

Preparation of Samples for Infrared Spectroscopy

(1)

What To Look for When Examining Infrared Spectra

(3)

Correlation Charts and Tables

(1)

How to Approach the Analysis of a Spectrum (Or What You Can Tell at a Glance)

(1)

Hydrocarbons: Alkanes, Alkenes, and Alkynes

(12)

Alkanes

(2)

Alkenes

(2)

Alkynes

(8)

Aromatic Rings

(4)

Alcohols and Phenols

(3)

Ethers

(2)

Carbonyl Compounds

(22)

Factors That Influence the C = O Stretching Vibration

(2)

Aldehydes

(2)

Ketones

(4)

Carboxylic Acids

(2)

Esters

(6)

Amides

(2)

Acid Chlorides

(1)

Anhydrides

(1)

Amines

(3)

Nitriles, Isocyanates, Isothiocyanates, and Imines

(2)

Nitro Compounds

(1)

Carboxylate Salts, Amine Salts, and Amino Acids

(1)

Sulfur Compounds

(3)

Phosphorus Compounds

(1)

Alkyl and Aryl Halides

(20)

Problems

(17)

References

101

(1)

Nuclear Magnetic Resonance Spectroscopy

PART ONE: BASIC CONCEPTS

102

(65)

Nuclear Spin States

102

(1)

Nuclear Magnetic Moments

103

(1)

Absorption of Energy

104

(2)

The Mechanism of Absorption (Resonance)

106

(2)

Population Densities of Nuclear Spin States

108

(1)

The Chemical Shift and Shielding

109

(2)

The Nuclear Magnetic Resonance Spectrometer

111

(6)

The Continuous-Wave (CW) Instrument

111

(2)

The Pulsed Fourier Transform (FT) Instrument

113

(4)

Chemical Equivalence---A Brief Overview

117

(1)

Integrals and Integration

118

(2)

Chemical Environment and Chemical Shift

120

(1)

Local Diamagnetic Shielding

121

(4)

Electronegativity Effects

121

(2)

Hybridization Effects

123

(1)

Acidic and Exchangeable Protons: Hydrogen Bonding

124

(1)

Magnetic Anisotropy

125

(3)

Spin-Spin Splitting (n + 1) Rule

128

(3)

The Origin of Spin-Spin Splitting

131

(2)

The Ethyl Group (CH3CH2--)

133

(1)

Pascal's Triangle

134

(1)

The Coupling Constant

134

(3)

A Comparison of NMR Spectra at Low and High Field Strengths

137

(1)

Survey of Typical 1H NMR Absorptions by Type of Compound

138

(29)

Alkanes

139

(1)

Alkenes

140

(1)

Aromatic Compounds

140

(2)

Alkynes

142

(1)

Alkyl Halides

143

(1)

Alcohols

144

(1)

Ethers

145

(1)

Amines

146

(1)

Nitriles

147

(1)

Aldehydes

148

(1)

Ketones

149

(1)

Esters

150

(1)

Carboxylic Acids

150

(2)

Amides

152

(1)

Nitroalkanes

153

(1)

Problems

154

(12)

References

166

(1)

Nuclear Magnetic Resonance Spectroscopy

PART TWO: CARBON-13 SPECTRA, INCLUDING HETERONUCLEAR COUPLING WITH OTHER NUCLEI

167

(50)

The Carbon-13 Nucleus

167

(1)

Carbon-13 Chemical Shifts

168

(3)

Correlation Charts

168

(2)

Calculation of 13C Chemical Shifts

170

(1)

Proton-Coupled 13C Spectra---Spin-Spin Splitting of Carbon-13 Signals

171

(2)

Proton-Decoupled 13C Spectra

173

(1)

Nuclear Overhauser Enhancement (NOE)

174

(2)

Cross-Polarization: Origin of the Nuclear Overhauser Effect

176

(3)

Problems with Integration in 13C Spectra

179

(1)

Molecular Relaxation Processes

180

(2)

Off-Resonance Decoupling

182

(1)

A Quick Dip into DEPT

182

(3)

Some Sample Spectra---Equivalent Carbons

185

(2)

Compounds with Aromatic Rings

187

(2)

Carbon-13 NMR Solvents---Heteronuclear Coupling of Carbon to Deuterium

189

(4)

Heteronuclear Coupling of Carbon to Fluorine-19

193

(1)

Heteronuclear Coupling of Carbon to Phosphorus-31

194

(23)

Problems

195

(21)

References

216

(1)

Nuclear Magnetic Resonance Spectroscopy

PART THREE: SPIN-SPIN COUPLING

217

(89)

Coupling Constants: Symbols

217

(1)

Coupling Constants: The Mechanism of Coupling

218

(10)

One-Bond Couplings (1J)

219

(1)

Two-Bond Couplings (2J)

220

(3)

Three-Bond Couplings (3J)

223

(4)

Long-Range Couplings (4J--nJ)

227

(1)

Magnetic Equivalence

228

(3)

Nonequivalence Within a Group---The Use of Tree Diagrams when the n + 1 Rule Fails

231

(3)

Measuring Coupling Constants from First Order Spectra

234

(3)

Simple Multiplets---One Value of J (One Coupling)

234

(1)

More Complex Multiplets---More Than One Value of J

235

(2)

Alkenes

237

(1)

Mechanisms of Coupling in Alkenes; Allylic Coupling

238

(3)

Measuring Coupling Constants---Analysis of an Allylic System

241

(5)

Is the n + 1 Rule Ever Really Obeyed?

246

(1)

Second-Order Spectra---Strong Coupling

247

(8)

First-Order and Second-Order Spectra

247

(1)

Spin System Notation

248

(1)

The A2, AB, and AX Spin Systems

248

(3)

The AB2 ... AX2 and A2B2 ... A2X2 Spin Systems

251

(3)

Simulation of Spectra

254

(1)

The Absence of Second-Order Effects at Higher Field

254

(1)

Deceptively Simple Spectra

255

(1)

Some Other Patterns

255

(1)

Aromatic Compounds---Substituted Benzene Rings

255

(9)

Monosubstituted Rings

256

(3)

para-Disubstituted Rings

259

(2)

Other Substitution

261

(3)

Coupling in Heteroaromatic Systems

264

(1)

Long-Range Coupling

265

(3)

Homotopic, Enantiotopic, and Diastereotopic Systems

268

(2)

Spectra of Diastereotopic Systems

270

(36)

Diastereotopic Methyl Groups: (S)-(+)-3-Methyl-2-butanol

270

(3)

Diastereotopic Hydrogens: 1,2-Dichloropropane

273

(1)

Diastereotopic Fluorines: 1-Bromo-2-chloro-1,1,2-trifluoroethane

273

(2)

Problems

275

(29)

References

304

(2)

Nuclear Magnetic Resonance Spectroscopy

PART FOUR: OTHER TOPICS IN ONE-DIMENSIONAL NMR

306

(220)

Protons on Oxygen: Alcohols

306

(3)

Exchange in Water and D2O

309

(3)

Acid/Water and Alcohol/Water Mixtures

309

(1)

Deuterium Exchange

310

(1)

Peak Broadening Due to Exchange

311

(1)

Other Types of Exchange: Tautomerism

312

(2)

Protons on Nitrogen: Amines

314

(4)

Protons on Nitrogen: Quadrupole Broadening and Decoupling

318

(1)

Amides

319

(3)

The Effect of Solvent on Chemical Shift

322

(1)

Chemical Shift Reagents; High-Field Spectra

323

(3)

Chiral Resolving Agents

326

(1)

Spin Decoupling Methods; Double Resonance

326

(3)

NOE Difference Spectra

329

(24)

Problems

332

(20)

References

352

(1)

Ultraviolet Spectroscopy

353

(37)

The Nature of Electronic Excitations

353

(2)

The Origin of UV Band Structure

355

(1)

Principles of Absorption Spectroscopy

355

(1)

Instrumentation

356

(1)

Presentation of Spectra

357

(1)

Solvents

358

(1)

What is a Chromophore?

359

(3)

The Effect of Conjugation

362

(1)

The Effect of Conjugation on Alkenes

363

(3)

The Woodward-Fieser Rules for Dienes

366

(3)

Carbonyl Compounds: Enones

369

(3)

Woodward's Rules for Enones

372

(2)

α ,β-Unsaturated Aldehydes, Acids, and Esters

374

(1)

Aromatic Compounds

374

(9)

Substituents with Unshared Electrons

376

(2)

Substituents Capable of π-Conjugation

378

(1)

Electron-Releasing and Electron-Withdrawing Effects

378

(1)

Disubstituted Benzene Derivatives

378

(3)

Polynuclear Aromatic Hydrocarbons and Heterocyclic Compounds

381

(2)

Model Compound Studies

383

(1)

Visible Spectra: Color in Compounds

384

(1)

What To Look for in an Ultraviolet Spectrum: A Practical Guide

385

(5)

Problems

387

(2)

References

389

(1)

Mass Spectrometry

390

(76)

The Mass Spectrometer

390

(3)

Gas Chromatography-Mass Spectrometry

393

(1)

The Mass Spectrum

394

(3)

Determination of Molecular Weight

397

(2)

Determination of Molecular Formulas

399

(5)

Precise Mass Determination

399

(1)

Isotope Ratio Data

400

(4)

Some Fragmentation Patterns

404

(41)

Alkanes

405

(3)

Cycloalkanes

408

(2)

Alkenes

410

(2)

Alkynes

412

(1)

Aromatic Hydrocarbons

413

(4)

Alcohols and Phenols

417

(5)

Ethers

422

(1)

Aldehydes

423

(2)

Ketones

425

(3)

Esters

428

(3)

Carboxylic Acids

431

(2)

Amines

433

(4)

Selected Nitrogen and Sulfur Compounds

437

(4)

Alkyl Chlorides and Alkyl Bromides

441

(4)

Additional Topics

445

(1)

Computerized Matching of Spectra with Spectral Libraries

446

(20)

Problems

448

(17)

References

465

(1)

Combined Structure Problems

466

(60)

Example 1

468

(2)

Example 2

470

(2)

Example 3

472

(4)

Example 4

476

(2)

Problems

478

(47)

Sources of Additional Problems

525

(1)

Nuclear Magnetic Resonance Spectroscopy

PART FIVE: ADVANCED NMR TECHNIQUES

526

Pulse Sequences

526

(2)

Pulse Widths, Spins, and Magnetization Vectors

528

(4)

The DEPT Experiment

532

(4)

Determining the Number of Attached Hydrogens

536

(4)

Methine Carbons (CH)

536

(1)

Methylene Carbons (CH2)

537

(2)

Methyl Carbons (CH3)

539

(1)

Quaternary Carbons (C)

539

(1)

The Final Result

540

(1)

Introduction to Two-Dimensional Spectroscopic Methods

540

(1)

The COSY Technique

540

(5)

An Overview of the COSY Experiment

541

(1)

How To Read COSY Spectra

542

(3)

The HETCOR Technique

545

(5)

An Overview of the HETCOR Experiment

546

(1)

How To Read HETCOR Spectra

546

(4)

Magnetic Resonance Imaging

550

Problems

552

(27)

References

579

ANSWERS TO SELECTED PROBLEMS

(1)

APPENDICES

Appendix 1 Infrared Absorption Frequencies of Functional Groups

(6)

Appendix 2 Approximate 1H Chemical Shift Ranges (ppm) for Selected Types of Protons

(1)

Appendix 3 Some Representative 1H Chemical Shift Values for Various Types of Protons

(3)

Appendix 4 1H Chemical Shifts of Selected Heterocyclic and Polycyclic Aromatic Compounds

(1)

Appendix 5 Typical Proton Coupling Constants

(4)

Appendix 6 Calculation of Proton (1H) Chemical Shifts

(4)

Appendix 7 Approximate 13C Chemical Shift Ranges (ppm) for Selected Types of Carbon

(1)

Appendix 8 Calculation of 13C Chemical Shifts

(9)

Appendix 9 13C Coupling Constants

(1)

Appendix 10 1H and 13C Chemical Shifts for Common NMR Solvents

(1)

Appendix 11 Tables of Precise Masses and Isotopic Abundance Ratios for Molecular Ions Under Mass 100 Containing Carbon, Hydrogen, Nitrogen, and Oxygen

(6)

Appendix 12 Common Fragment Ions Under Mass 105

(3)

Appendix 13 Handy-Dandy Guide to Mass Spectral Fragmentation Patterns

(3)

Appendix 14 Index of Spectra

Index

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Introduction to Spectroscopy

Summary

Table of Contents

Supplemental Materials