Structure Determination of Organic Compounds: Tables of Spectral Data [Paperback]

E. Pretsch (Author), P. Bühlmann (Author), C. Affolter (Author)

Book Description

ISBN-10: 3540678158 | ISBN-13: 978-3540678151 | Publication Date: October 5, 2000

This volume presents in the form of texts, tables, charts and graphs a modern compilation of spectroscopic reference data for IR, UV/Vis, 1H- and 13C-NMR, MS (incl. prototype spectra of almost every important class of organic compounds and spectra of MALDI and FAB matrix materials) and is intended as a short textbook and a hands-on guide for interpreting experimental spectral data and elucidating the chemical structure of the respective compound behind it. The concise texts include special chapters on fragmentation rules in mass spectrometry and on currently used multipulse and 2-D NMR techniques. The book is primarily designed for students to be used during courses and exercises. The use of the book requires only basic knowledge of spectroscopic techniques, but is structured in such a way that it will support practitioners routinely faced with the task of interpreting such spectral information, and it will serve as data reference for specialists in the fields.

Editorial Reviews

Review

The book begins with correlation tables for H and C NMR, IR, UV, and MS. The mass spectrometry sections includes common fragments, absolute masses, isotopes and isotope patterns of all the natural elements and halogen combinations. The next section contains combinations. The next section contains combination tables, based on functional group, which list the characteristic spectral values for each spectral method, with useful comments. This section would be a very valuable introduction for beginning students.  R. Gary Amiet, Dept. of Appl. Chemistry, RMIT University Chemistry in Australia, Magazine of the Royal Australian Chemical Institute, 2001, Vol. 68, Issue 5, p. 36

This book is intended as a short textbook and a hands-on guide for interpreting experimental spectral data and elucidating the chemical structure of the compound behind it. This is the third, and completely revised, edition of the book whose earlier editions were highly successful. The new edition follows the same basic concepts as earlier editions, in that it provides a representative set of reference data for the interpretation of C NMR, H NMR, IR, mass and UV/Vis spectra. The amount of reference data has been doubled (especially for MS and IR) and the order and selection of data for the various spectroscopic methods is now arranged strictly in the same way. The book should be considered as a supplement to textbooks and reference words dealing with the particular spectroscopic techniques which generate the data included in the book. The use of the book to interpret spectra only requires the knowledge of basic principles of the techniques, but the contents are structured in such a way that it will serve as a reference book also to specialists. LabPlus International (Belgium), 2001, Vol. 15, Issue 1

This volume continues a long-standing series of compilations of spectroscopic data and empirical rules to calculate spectroscopic parameters. These have never been arranged in a classical textbook fashion but were restricted to supplying a data body for comparison with experimental values. Although much work has been done over the years to develop experimental techniques avoiding the input of empirical data, data systems such as Pretsch's books are still of great importance. They often allow problem solutions without sophisticated techniques, specialized knowledge and additional spectrometer time beyond routine measurements. Practically all teachers in spectroscopy and countless students know these books and work continuously with them. The present volume, now authored by E. Pretsch, P. Bühlmann and C. Affolter, is the latest in this series and has been greatly updated and enlarged. The size has mor or less doubled but the data arrangement has been retained according to the spectroscopic methods (C and H NMR, IR, MS, UV/Vis; Chapters 4-8) so that readers who are familiar with previous editions will find immediate access. Helmut Duddeck, Inst. of Org. Chemistry, Hannover/Germany Magnetic Resonance in Chemistry, 2002, Vol. 40, Issue 3, p. 247

Language Notes

Text: English (translation)
Original Language: German

See all Editorial Reviews

Product Details

• Paperback: 422 pages
• Publisher: Springer (October 5, 2000)
• Language: English
• ISBN-10: 3540678158
• ISBN-13: 978-3540678151
• Product Dimensions: 9.1 x 6 x 1.1 inches
• Shipping Weight: 1.4 pounds (View shipping rates and policies)
• Average Customer Review: 4.8 out of 5 stars  See all reviews (13 customer reviews)
• Amazon Best Sellers Rank: #477,365 in Books (See Top 100 in Books)
  • #91 in Books > Professional & Technical > Professional Science > Physics > Nuclear Physics > Atomic & Nuclear Physics

Customer Reviews

Most Helpful Customer Reviews

20 of 22 people found the following review helpful:

5.0 out of 5 stars What you will find in this book is ..., January 2, 2001

By 

P. Buhlmann (Minneapolis, MN USA) - See all my reviews
(REAL NAME)   

This review is from: Structure Determination of Organic Compounds: Tables of Spectral Data (Paperback)

The present data collection is intended to serve as an aid in the interpretation of molecular spectra for the elucidation and confirmation of the structure of organic compounds. It consists of reference data, spectra, and empirical correlations from 13C and 1H nuclear magnetic resonance (NMR), infrared (IR), mass, and ultraviolet-visible (UV/vis) spectroscopy. It is to be viewed as a supplement to textbooks and specific reference works dealing with these spectroscopic techniques. The use of this book to interpret spectra only requires the knowledge of basic principles of the techniques, but its content is structured in a way that it will serve as a reference book also to specialists. Chapters 2 and 3 contain Summary Tables and combined tables of the most relevant spectral characteristics of structural elements. While Chapter 2 is organized according to the different spectroscopic techniques, Chapter 3 provides for each class of structural elements spectroscopic information obtained with various techniques. These two chapters should assist users that are less familiar with spectra interpretation to identify the classes of structural elements present in samples of their interest. The following four chapters cover data from 13C NMR, 1H NMR, IR, and mass spectroscopy, and are ordered exactly in the same manner by compound types. These cover the various skeletons (alkyl, alkenyl, alkynyl, alicyclic, aromatic, and heteroaromatic), the most important substituents (halogen, single-bonded oxygen, nitrogen, sulfur, and carbonyl), and some specific compound classes (miscellaneous compounds and natural products). Finally, a spectra collection of common solvents, auxiliary compounds (such as matrix materials and references) and commonly found impurities is provided for each method. Not only the strictly analogous order of the data but also the optical marks on the edge of the pages help fast cross-referencing between the various spectroscopic techniques. Although currently, UV/vis spectroscopy is only marginally relevant to structure elucidation, its importance might increase by the advent of high throughput analyses. Also, the reference data presented in Chapter 8 are useful in connection with optical sensors and the widely applied UV/vis detectors in chromatography and electrophoresis. Since a large part of the tabulated data either comes from our own measurements or is based on a large body of literature data, comprehensive references to published sources are generally not included. Whenever possible, the data refers to conventional modes and conditions of measurement. For example, unless the solvent is indicated, the NMR chemical shifts were determined usually with deuterochloroform or carbon tetrachloride as solvent. Likewise, the IR spectra were measured using solvents of low polarity, such as chloroform or carbon disulfide. Mass spectral data were recorded with electron impact ionization at 70 eV. While retaining the basic structure of the previous editions, numerous new entries have been added. Altogether, the amount of data has been more than doubled. The section on mass spectrometry (MS) is entirely new and contains a unique collection of fragmentation rules for the various compound classes. As a new feature, prototype IR spectra for each class of compounds schematically show the analytically relevant absorption bands. The Combination Tables of the earlier editions have been extended and arranged in two chapters, the first organized according to band positions and the second according to compound classes. The enclosed compact disc contains programs for estimating 13C and 1H chemical shifts of organic compounds containing up to 15 non-hydrogen atoms. Both programs are available for Windows and Macintosh systems and require a Java environment for the graphical structure input. Technical details about the requirements and installation procedures are given in the corresponding ReadMe files. Extensive help files are available as part of the programs. In addition, the structure generator Assemble 2.0 (also limited to 15 non-hydrogen atoms) is available for Windows systems. Based on the molecular formula and available structural information, it is capable of generating all possible structural isomers. An extensive hypertext based tutorial describes its main features. It is especially recommended as a quality control tool to check if alternative solutions that also agree with the experimental data have gone unnoticed. [Why did I give 5 points: Because this book is absolutely unique in its form, and because the "not rated" option did not work, preventing me from being more modest.]

3 of 3 people found the following review helpful:

5.0 out of 5 stars A must-have, February 13, 2002

By A Customer

This review is from: Structure Determination of Organic Compounds: Tables of Spectral Data (Paperback)

If you are taking a class in organic spectroscopy or use NMR all the time in your lab, then this book is a must. Gives you table after table of chemical shifts for C-13 NMR, H1-NMR, IR, Mass Spec, and UV/Vis. It also comes with a very useful NMR Predictor CD.

2 of 2 people found the following review helpful:

5.0 out of 5 stars My Spectroscopic Crutch, October 21, 2006

By 

Jason B. "ebays-cyclonechem" (Ames, IA) - See all my reviews

Amazon Verified Purchase

This review is from: Structure Determination of Organic Compounds: Tables of Spectral Data (Paperback)

I'm taking an organic spectroscopy course for my graduate program in Organic chemistry and my exams consist of MS, IR, proton NMR, and C13 NMR spectra.

This book is absolutely incredible. It gives you chemical shifts for nearly every conceivable structure for proton and C13 NMR and it also gives you absorptions for the IR frequencies of known functional groups. It has helped me many times in trying to determine the structure of an unknown compound.

Like the other reviewer said, this book is the bible of organic spectroscopy. I see it being used all the time in the organic research lab when graduate students are trying to figure out what they synthesized.