Angewandte Books Chemie An Introduction to Theoretical Chemistry By Jack Simons. Cambridge University Press, Cambridge 2003. 461 pp., hardcover £ 29.95.—ISBN 0-521-53047-4 Anyone writing an introduction to theoretical chemistry must first decide what proportion of the contents will be devoted to the presentation or derivation of results. The author of this textbook has chosen to adopt a very unorthodox ratio of theory to results. In his preface Simons makes it clear beyond doubt that from this textbook the reader will learn mainly theory. The book is divided into two parts. In the first part Simons deals with “background material”, which mainly consists of standard examples and results from quantum mechanics. The second part contains four chapters in which the author first discusses the relationship between theory and experiment, then treats quantum-mechanical methods in greater depth and, interestingly, adds further discussions about statistical thermodynamics and kinetics. In Part 1, a short introduction is followed by the Schr$dinger equation as a theoretical postulate. The equation is then applied to the particle-in-a-box problem and to hydrogen-like atoms. In connection with the extension to molecules, the Born–Oppenheimer approximation is described, and later the H)ckel theory is developed for polyenes. Next the author presents the treatment of rotations and vibrations, and Angew. Chem. Int. Ed. 2004, 43, 923 – 924 this part ends by describing perturbation theory, variational methods, and the application of point symmetry properties. Part 2 begins with general considerations about bond-lengths, molecular structures, and experimental methods for determining these. The Woodward– Hoffmann rules and the methods of statistical mechanics are also introduced. The following chapter gives a superficial description of the Hartree–Fock mechanism, and in that connection basis sets and molecular orbitals are introduced. A discussion of the shortcomings of the Hartree–Fock formalism leads into a clearly presented development of the configuration–interaction approach. The chapter continues with brief descriptions of the coupled-cluster method, perturbation theory, MonteCarlo methods, and the r12 method. Density functional theory is discussed at great length, but not very clearly, and the author even gives a proof of the Hohenberg–Kohn theorem. As the latter proof is not constructive in leading anywhere useful, its inclusion is not very informative for the budding theoretician. The chapter ends with a discussion of the theory of spectroscopic methods applied to molecular-structure determination. The penultimate chapter breaks away from the pattern of the preceding ones, as it is entirely devoted to statistical thermodynamics. Methods based on the sum-of-states are developed, and the author also discusses the use of MonteCarlo methods and molecular dynamics simulations for calculating thermodynamic properties, and for applications to the themodynamics of gases, liquids, and crystals. After another break, the last chapter, on kinetics, begins with transitionstate theory. Then MD simulations, the RRKM theory, and wave-packet propagation are explained very briefly, and the chapter ends with a similarly brief discussion of detection mechanisms for chemical reactions. On the whole one can find one's way around the book very easily by using the list of contents. The author has made a particular effort to avoid having the reader distracted by the need to turn pages back and forth, and for that reason he often repeats results that www.angewandte.org appeared earlier in the book. Thus the book is well suited for the reader who wants to learn quickly about a specific topic. As is apparent from the earlier comments, parts of the book seem rather disjointed, especially in Part 2. This tends to confuse the reader rather than giving a better understanding of the complex subject, which conflicts with the purpose of a textbook. Unfortunately Simons decided to collect the exercise problems together at the end of the book (without an indication of the chapter to which they belong), instead of integrating them into the text. Consequently the book is not suitable for individual study, and even for a course tutor the chore of searching for suitable problems to set could be a tedious irritation. However, the answers to the problems are also grouped together after the problems themselves, and therefore the course tutor is forced to look elsewhere for suitable homework exercises, whereas this arrangement is very instructive for the student working individually. Concepts such as “quantization”, “hermiticity”, and “orbital” are mentioned without much explanation in Part 1, which is inappropriate in an introductory text such as this, and will make it difficult for the student to understand the discussion, as also will the use of the commutator “[,]”. Another confusing usage is the description “non-zero”, when what is actually meant is that the quantity in question does not necessarily have the value zero. In his introduction Simons explains that he has intentionally avoided giving literature references, apart from a few that are mentioned in the preface, and he refers the reader to his homepage on the WorldWide Web. There, in URL, the complete book is available as a PDF file in color, in contrast to the actual book, which only has gray tones. The author's more advanced book Quantum Mechanics in Chemistry is also available in the same place in complete form as a PDF file. Simons covers many different aspects of theoretical chemistry in this book, and he puts great emphasis on the difference between classical mechanics and quantum mechanics. Unfortunately the text contains a few mistakes: for example, in Formulas 1.22 ( 2004 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim 923 Books and 1.23ff the factor 2m has been omitted, which is likely to confuse readers with no previous knowledge of the subject. However, the text flows easily for reading and conveys an enormous amount of knowledge, mainly in a concise and clear way. B. Christopher Rinderspacher Center for Computational Quantum Chemistry University of Georgia, Athens (USA) DOI: 10.1002/anie.200385028 Magnetic Resonance in Chemistry and Medicine By Ray Freeman. Oxford University Press, Oxford 2003. 278 pp., hardcover £ 32.50.—ISBN 0-19-926225-X What is the connection between saturation of an NMR signal and a bank overdraft?—or between pulse-FT NMR and the crash of a grand piano landing on a hard concrete floor? And how does a large giraffe fit through a small “window”? NMR aficionados can guess now that the subject of this review will be the new book by Ray Freeman. Its title (“… in chemistry and medicine”) points to a parallel presentation of the basics of NMR spectroscopy and magnetic resonance imaging (MRI). In contrast to his Handbook of Nuclear Magnetic Resonance“ (2nd ed., 1997), which was organized in alphabetical order, Freeman has now chosen a textbook format, with the chapters arranged in a logical order that allows one to study by reading the book in sequence. Almost exactly the first half of the book comprises several general chap- 924 ters, which present the basic properties and concepts of nuclear magnetic resonance, namely excitation and detection of NMR signals, relaxation, sensitivity, resolving power, chemical shift, spin– spin coupling, and spin echoes. The author's explicit intention here is to convey a fundamental understanding of the NMR phenomenon without relying on complicated quantum-mechanical or mathematical formalisms. Some readers (with the necessary skills at hand) might prefer a mathematically clear deduction here or there—but Ray Freeman almost always manages to offer descriptive explanations (interspersed with a pinch of fine humor) that are perfect equivalents. The second half of this book comprises more specialized chapters on either more chemically orientated applications (solid-state NMR, two-dimensional spectroscopy) or medical uses (MRI/imaging, in vivo spectroscopy, NMR of body fluids, and functional MRI). Again, in these quite ambitious chapters the emphasis is on “descriptive” explanations; however, more demanding aspects such as pulse sequences or k space are not avoided. An additional chapter deals with the safety aspect of MRI examinations. Overall, Ray Freeman's concept is quite convincing: many cross-references between the subchapters help integrate the basic principles and the chemical and medical applications, thus largely avoiding repeats in the whole book. Numerous figures help clarify the explanations (although, unfortunately, such help is not given in the part on “NMR in two frequency dimensions”); sometimes a few more labels in the figures would have helped even more. The spectra and MRI images shown are of consistently high quality and very helpful. Naturally, some errors can be found in a book of this kind—for example, the natural abundance of deuterium is 0.015 %, not 1.5 %. The emphasis on descriptive explanations leads to some inaccuracy: multiple-quantum transitions are not generally forbidden, just not directly observable. Also the “dancing 13C lines” in Figure 8.5 are misleading—heteronuclear decoupling relies ( 2004 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim www.angewandte.org merely on a fast averaging of the doublet signal. Directly annoying—in the eyes of this reviewer—is the section on “chemical shift/referencing”, with a 1H “shielding scale” running from left to right with tetramethylsilane (TMS) at “t = 10 ppm”; also the scheme depicting typical 1H shifts starts with aldehydes at d = 0 ppm (left edge) and ends with methyl groups on the right side at about d = 9 ppm! This historical “t scale” can only cause confusion for the reader—and indeed, all the example spectra shown in this same book use the “d scale” (running from right to left, with TMS at 0 ppm), which has long been customary. In addition to the literature references in the appendix, many chapters are followed by a short list of “further reading”. Unfortunately, some of these books—although also highly appreciated by this reviewer—have been out of print for several years and can only be found in some libraries, e.g., Fourier Transform Spectroscopy by Shaw (1984) and Modern NMR Techniques for Chemistry Research by Derome (last edition 1993, not 1987). Who will profit from reading this book? First of all, students as well as scientists and physicians longing for a quite profound insight, not only into the basic concepts, but also the modern applications of nuclear magnetic resonance. Of course, people interested in more details—and perhaps in doing experimental work themselves—will need additional, more specialized literature (using a more formalistic treatment), but they will also benefit from the descriptive and intuitive access offered by Ray Freeman's book. Last but not least, the book will provide valuable suggestions to everyone involved in teaching NMR to chemists and physicians. Gerd Gemmecker Institut f:r Organische Chemie und Biochemie II Technische Universit<t M:nchen Garching (Germany) Angew. Chem. Int. Ed. 2004, 43, 923 – 924

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