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Book Review Computational Chemistry. An Emphasis on Practical Calculations. (Series Studies in Physical and Theoretical Chemistry Vol. 56). By M. D

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After two further chapters on substituent effects, hydrogen bonding and complex formation, the chemical reactions
are then treated in a total of 435pages. The chapters by
S . Oae and Y. Uchida and by G . H . Posner on a-sulfinyl and
cr-sulfonyl carbanions as useful CC bond-forming reagents
are of particular interest for the synthetic organic chemist;
these reagents have proved to be extremely useful for asymmetric syntheses. Other chapters that are mines of information on reactions useful for preparative work are those on
rearrangement reactions ( S . Bravermunn, 94 pp.)-here one
thinks of the important Pummerer reaction-on reduction
reactions (J. S . Grosser?, 43 pp.), which includes a description of the interesting Julia reaction for preparing carbonyl
compounds from sulfones, and on sulfinyl and sulfonyl radicals (C. Chatgiliuloglu, 34 pp.). The last of these chapters
contains, for example, (though rather inconspicuously) the
SO, extrusion reaction which is important in cyclophane
The numerous literature references extend up to 1987 in a
few chapters, but in general only up to 1986; the long time
required to produce such a book makes it very difficult to
achieve a degree of topicality better than this.
This volume is, of course, essential to every library. Because of its exceptionally high quality I would also like to
recommend individual organic chemists (not only sulfur
chemists) to buy it, but of course the price is almost prohibitive.
Jiirgen VoJ [NB 947 IE]
Institut fur Organische Chemie
der Universitat Hamburg (FRG)
Computational Chemistry. An Emphasis on Practical Calculations. (Series: Studies in Physical and Theoretical Chemistry, Vol. 56). By M . 0.Johnston. Elsevier, Amsterdam
1988, xviii, 680 pp., hard cover, HFI 245.00/paperback,
HFI 245.00. -ISBN 0-444-42962-X/0-444-42963-8
This book is apparently based on the author’s lecture
notes of an introductory course on data processing for chemistry students. Its contents are arranged in a clear didactic
sequence as follows: 1) basic considerations and concepts in
electronic data processing, with the emphasis on personal
computers (algorithms, structured programming, user-friendliness, sorting programs, text processing, preparation of tables, data banks, main-frame computers and networks, basic
PC equipment, programming languages); 2) various useful
application-orientated programs in analytical and numerical
mathematics (factorization of rational functions; Horner
scheme; useful formulas for differentiation and angular
functions; complex numbers; matrices, determinants, vectors, systems of linear equations); 3) programming numerical and graphical problems of chemistry in BASIC (graphical representation of 2D and 3D functions, contour plots,
simple molecular graphics, some special functions, searching
for stationary points, numerical differentiation and integration, Monte-Carlo integration, matrix routines, diagonalization, differential equations, curve-fitting, regression analysis, minimization); 4) an extensive collection of useful
programs for the chemist, varying greatly in length (some up
to 2000 lines in length, including a molecular graphics program, a graph-plotting package, a matrix package, simplex
minimization, a fast Fourier transform program, a titration
curve program, and NMR spectrum simulation). Each section concludes with questions to test the reader’s understanding and a few exercises.
The text is written in an easy, one might even say casual,
style, such as one might use when lecturing to students so as
Angew. Chem. Inr. Ed. EngI. 28 (1989) No. 8
to hold their attention. This is indeed necessary in the early
part of the book, which sometimes contains long-winded
general observations expressed in sentences of little factual
content (“textbooks are an invaluable source of basic information”; “select the best method for the problem at hand”;
“write expressions so that it is best for the actual calculation”).
The teaching strategy of the book is based on illustrating
the methods and enabling the reader to learn and understand
by applying them himself. The theoretical background to the
methods used and the programs listed is explained later
(though not always adequately). This very pragmatic approach should please chemists who are not keen on theory,
but it is not to everyone’s taste.
The author expresses the view that some first-hand programming experience is needed in order to make effective use
of the computer and pre-written programs (however, the
assertion that “if you can program, the computer is your
servant; otherwise you are the computer’s slave” is rather an
exaggeration). While it is true that programming experience
is best gained by working through examples of well-written
programs, the reproduction in the book of many pages of
computer code appears of limited value. Would it not have
been possible to supply a diskette to go with the book? Many
of the comments reflect the personal tastes of the author too
strongly, and should be read with a measure of skepticism
(“FORTRAN is not suitable for use with microcomputers”;
“In going from microcomputers (i.e. PCs) to minicomputers
we gain little, if anything”; “The mouse is one of the silliest
inventions which has ever captured the fancy of anyone”).
The book contains much of value for a good introductory
course, but there is not much on the subjects of data banks
and text processing. Incidentally, it has been prepared using
a very basic word-processing system (no special characters,
no line justification, no word breaks); also the typed pages
are not free of typographical errors. Students, for whom the
book is no doubt intended, will surely not pay the horrendous price for this level of quality. Comparable books are
available at considerably lower prices.
K H . Eugen Schwarz [NB 959 IE]
Institut fur Theoretische Chemie
der Universitat-Gesamthochschule Siegen (FRG)
Two-Dimensional NMR Methods for Establishing Molecular
Connectivity. A Chemist’s Guide to Experiment Selection,
Performance and Interpretation. By G. E. Martin and A . S.
Zektzer. VCH Verlagsgesellschaft, Weinheim/VCH Publishers, New York 1988. xviii, 508 pp., hard cover,
DM 126.00.- ISBN 3-527-26858-703-5/0-89573-703-5
In view of the flood of books on two-dimensional NMR
spectroscopy during recent months and years, the appearance of each new book prompts one to ask whether it has a
particular appeal, either with respect to the range of topics
covered or the readership to which it is addressed. The book
“Two-Dimensional NMR Methods for Establishing Molecular Connectivity”, by G. E. Martin and A . S . Zektzer, published by VCH Verlagsgesellschaft, does in fact display such
a speciai quality. It concentrates on a clearly defined subject
area, giving a very detailed account of two-dimensional
pulsed NMR methods for revealing connectivities of the two
elements hydrogen and carbon, the main emphasis being on
applications to organic natural products with molecular
mass less than 1000. In NMR spectroscopy connectivity information is, in chemists’ language, information about the
molecular constitution of a compound. Questions relating to
Q b T t i Verlagsgesellschafz mbH, 0-6940 Weinheim. 1989
0570-0833j89j0808-1071$ 02.S010
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