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Books > Science & Mathematics > Chemistry > Physical chemistry > Quantum & theoretical chemistry
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Structures and Conformations of Non-Rigid Molecules (Paperback, Softcover reprint of the original 1st ed. 1993)
Loot Price: R1,410
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Structures and Conformations of Non-Rigid Molecules (Paperback, Softcover reprint of the original 1st ed. 1993)
Series: NATO Science Series C, 410
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From the beginnings of modern chemistry, molecular structure has
been a lively area of research and speculation. For more than half
a century spectroscopy and other methods have been available to
characterize the structures and shapes of molecules, particularly
those that are rigid. However, most molecules are at least to some
degree non-rigid and this non-rigidity plays an important role in
such diverse areas as biological activity, energy transfer, and
chemical reactivity. In addition, the large-amplitude vibrations
present in non-rigid molecules give rise to unusual low-energy
vibrational level patterns which have a dramatic effect on the
thermodynamic properties of these systems. Only in recent years has
a coherent picture of the energetics and dynamics of the
conformational changes inherent in non-rigid (and semi-rigid)
molecules begun to emerge. Advances have been made in a number of
different experimental areas: vibrational (infrared and Raman)
spectroscopy, rotational (microwave) spectroscopy, electron
diffraction, and, most recently, laser techniques probing both the
ground and excited electronic states. Theoretically, the
proliferation of powerful computers coupled with scientific insight
has allowed both empirical and ab initio methods to increase our
understanding of the forces responsible for the structures and
energies of non-rigid systems. The development of theory (group
theoretical methods and potential energy surfaces) to understand
the unique characteristics of the spectra of these floppy molecules
has also been necessary to reach our present level of
understanding. The thirty chapters in this volume contributed by
the key speakers at the Workshop are divided over the various
areas. Both vibrational and rotational spectroscopy have been
effective at determining the potential energy surfaces for
non-rigid molecules, often in a complementary manner. Recent laser
fluorescence work has extended these types of studies to electronic
excited states. Electronic diffraction methods provide radial
distribution functions from which both molecular structures and
compositions of conformational mixtures can be found. Ab initio
calculations have progressed substantially over the past few years,
and, when carried out at a sufficiently high level, can accurately
reproduce (or predict ahead of time) experimental findings. Much of
the controversy of the ARW related to the question of when an ab
initio is reliable. Since the computer programs are readily
available, many poor calculations have been carried out. However,
excellent results can be obtained from computations when properly
done. A similar situation exists for experimental analyses. The
complexities of non-rigid molecules are many, but major strides
have been taken to understand their structures and conformational
processes.
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