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Book Review Molecular Modeling of Inorganic Compounds. By P. Comba and T. W. Hambley

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The Shape of Things to Come
Molecular Modeling of Inorganic
Compounds. By P. Coniba and I: W
Hambkoj*. VCH Verlagsgesellschaft,
Weinheim, 1995. 197 pp., hardcover
DM 188.00.---ISBN 3-527-29076-1
If the maturity of a subject can be
judged by the number of textbooks describing it, then this contribution by Comba and Hainbley
certainly marks a
TIW Hambe
most distinguished Molec&rModeIing
start for inorganic
molecular modeling. I t is a nicely
extensive, and readable
account of empirically based computational approaches
to the structure and energetics of inorganic species although. by their own
definition. the title should have been
“Molecular Mechanics for Inorganic
Compounds”. since there is no coverage
ol‘ electronic structure methods whether
semi-empirical or ab-initio.
The text is essentially divided into three
sections. After a general introduction.
Part I (Chapters I - 5 ) deals with the theoreticaljmatheinatical basis of molecular
mechanics (MM). Part I1 (Chapters
6 - 14) with various applications, and
Part 111 (Chapters 15---17) with a series of
practical tips and guidelines for doing calculations and interpreting results. References are collated independently for each
part and are comprehensive, although the
layout leads to repetition and Refs. 288
and 289 from Part I1 are missing.
The material in Part I is reasonably
straightforward but is nicely presented.
well oi-ganized and absolutely necessary
This section coii~iiiiisbook reviews a n d a list of
new books rrceiwd hy theeditor. Book reYiews are
written by iiivit~itioiifrom the editor. Suggestions
for books 10 be reviewed and for book reviewers
are welcoine. Publishers should send brochures o r
(hettcr) hook\ 10 Dr. 1lleiior.a Beckmann. Redaklion Angewand1c Cheniie. Posrfach 10 11 61,
D-69451 Weinheim. Germany The editor reserves
the right of \electing which book5 will he ireviewed.
Uninvited book\ i i o t chosen for revieh uill not be
for a text which assumes no prior knowledge of the subject. Probably the most
salient point which emerges in Part I (and
is consistently repeated throughout) is
that individual force field (FF) parameters need bear no relationship to their
spectroscopically determined counterparts. The FF parameters need to be taken as a whole and judged on their ability
to reproduce global quantities such as
molecular structure. The individual ‘ideal’
bond lengths. ‘ideal’ angles. force constants, etc. are not physically meaningful
in themselves.
The real meat of the text is contained in
Part I1 where an astonishing diversity of
applications is sampled, ranging from
computing structures for molecular visualization, through to estimating enantioselectivities; from racemate separations
and stereoselective synthesis to metal ion
selectivity; from combining M M calculations with spectroscopic measurements to
electron transfer reactions; from the
Jahn-Teller effect to bioinorganic chemistry. organometallics, and s-, p-. and fblock systems.
The applications naturally focus on the
authors’ own contributions, mainly in
transition metal chemistry. but this still
gives a remarkably wide and varied coverage--a testimony to their pioneering role
in this area. Together with selected examples from organometallic, main group
and f-block chemistry, the reader can certainly get a feel for the kinds of systems
and properties which can be modeled.
In many ways most of Part 111 becomes
almost self-evident from reading Parts I
and 11. but the authors take the time to
discuss some of the practical pitfalls encountered when attempting to apply M M
to inorganic molecules, especially transition metai systems, and while not being an
out-and-out plug for their program system MOMEC. one assumes it would be a
good vehicle for putting their philosophy
into practice.
The ultimate message is clear and definitely upbeat. M M can work even within
the richness and diversity of inorganic
chemistry provided you recognize its interpolative nature and work within this
constraint. This may be restrictive and
may also require the user to develop a
force field if none already exists for the
systems of interest. While this may not
always be for the faint-hearted, the authors make a compelling justification for
the success of M M and it is encouraging
to see just what can be achieved.
Overall, this book will appeal both to
the active research scientist and to the intellectually curious and is required reading for all those with an interest in theoretical approaches to inorganic systems.
Robert J. Deetk
Inorganic Computational
Chemistry Group
Department of Chemistry
University of Warwick
Coventry (UK)
On Being a Scientist: Responsible
Conduct in Research. Committee on
Science, Engineering, and Public Policy; National Academy qf Sciences;
National Academy of Engineering;
Institute of Medicine. National
Academy Press, Washington, D.C.,
1995. VIII, 27 pp., paperback $ 5.00
(single copy); $4.00 each (2-9
copies); $2.50 each (10 or more
copies) plus $4.00 for shipping and
handling.-ISBN 0-309-05196-7
According to Frank Press. past president of the U S. National Academy of Sciences: “Traditionally, young scientists
have learned about the methods and values of scientific research from personal
contact with more experienced scientists,
and such interactions remain the best way
for researchers to absorb what is still a
largely tacit code of professional conduct”. Recently. however. the increasing
size of research teams and the accelerating
pace of research have rendered such informal transmission of values insufficient.
Furthermore, the familiar “mad scientist” image is a false stereotype fostered
and encouraged by films, television, literature, and the sensation-seeking mass media. From the unrealistically optimistic
view of science and scientists as purveyors
of unlimited “better things for better living” (the motto of E. I. du Pont de
Nemours and Company), a backlash
against science has come to pass with a
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