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This book presents a detailed look at experimental and
computational techniques for accurate structure determination of
free molecules. The most fundamental property of a molecule is its
structure - it is a prerequisite for determining and understanding
most other important properties of molecules. The determination of
accurate structures is hampered by a myriad of factors, subjecting
the collected data to non-negligible systematic errors. This book
explains the origin of these errors and how to mitigate and even
avoid them altogether. It features a detailed comparison of the
different experimental and computation methods, explaining their
interplay and the advantages of their combined use. Armed with this
information, the reader will be able to choose the appropriate
methods to determine - to a great degree of accuracy - the relevant
molecular structure.
This book presents a detailed look at experimental and
computational techniques for accurate structure determination of
free molecules. The most fundamental property of a molecule is its
structure - it is a prerequisite for determining and understanding
most other important properties of molecules. The determination of
accurate structures is hampered by a myriad of factors, subjecting
the collected data to non-negligible systematic errors. This book
explains the origin of these errors and how to mitigate and even
avoid them altogether. It features a detailed comparison of the
different experimental and computation methods, explaining their
interplay and the advantages of their combined use. Armed with this
information, the reader will be able to choose the appropriate
methods to determine - to a great degree of accuracy - the relevant
molecular structure.
This book examines around 400 of the most striking examples of
structural studies of free molecules—selected and analyzed by
virtue of the unique molecular complexity and novelty of the
experimental techniques used. The properties of chemical,
pharmaceutical, and biological compounds depend mainly on their
molecular structure, the determination of which is of fundamental
interest. Featuring high-quality structural data determined using
modern techniques in electron diffraction and high-resolution
spectroscopy, the book is an indispensable resource for graduate
students and professional scientists specializing in structural
chemistry and other relevant fields.
This handbook presents structural data on free polyatomic
molecules. Since the structure of molecules defines the chemical,
physical and biological properties of matter, this information is
crucial for understanding, explaining and predicting chemical
reactions and biochemical processes, developing new drugs and
materials as well as studying interstellar media. Covering the
structural data published between 2009 and 2017, this book
supplements the previous Landolt-Boernstein volumes "Structure Data
of Free Polyatomic Molecules" (eds. K. Kuchitsu, N. Vogt, M.
Tanimoto), which included data from the literature published up to
2008. It systematizes and describes peculiarities of molecular
structures for about 1000 compounds studied mainly by gas-phase
electron diffraction and rotational spectroscopy. All structures
are given in three-dimensional representations.
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