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This volume summarises recent developments and highlights new
techniques which will define possible future directions for small
molecule X-ray crystallography. It provides an insight into how
specific aspects of crystallography are developing and shows how
they may interact or integrate with other areas of science. The
development of more sophisticated equipment and the massive rise in
computing power has made it possible to solve the three-dimensional
structure of an organic molecule within hours if not minutes. This
successful trajectory has resulted in the ability to study ever
more complex molecules and use smaller and smaller crystals. The
structural parameters for over a million organic and organometallic
compounds are now archived in the most commonly used database and
this wealth of information creates a new set of problems for future
generations of scientists. The volume provides some insight into
how users of crystallographic structural data banks can navigate
their way through a world where "big data" has become the norm. The
coupling of crystallography to quantum chemical calculations
provides detailed information about electron distributions in
crystals affording a much more detailed analysis of bonding than
has been possible previously. In quantum crystallography, quantum
mechanical wavefunctions are used to extract information about
bonding and properties from the measured X-ray structure factors.
The advent of quantum crystallography has resulted in form and
structure factors derived from quantum mechanics which have been
used in advanced refinement and wavefunction fitting. This volume
describes how quantum mechanically derived atomic form factors and
structure factors are constructed to allow the improved description
of the diffraction experiment. It further discusses recent
developments in this field and illustrates their applications with
a wide range of examples. This volume will be of interest to
chemists and crystallographers with an interest in the synthesis,
characterisation and physical and catalytic properties of
solid-state materials. It will also be relevant for the community
of computational chemists who study chemical systems. Postgraduate
students entering the field will benefit from a historical
introduction to the way in which scientists have used the data
derived from crystallography to develop new structural and bonding
models.
This volume summarises recent developments and possible future
directions for small molecule X-ray crystallography. It reviews
specific areas of crystallography which are rapidly developing and
places them in a historical context. The interdisciplinary nature
of the technique is emphasised throughout. It introduces and
describes the chemical crystallographic and synchrotron facilities
which have been at the cutting edge of the subject in recent
decades. The introduction of new computer-based algorithms has
proved to be very influential and stimulated and accelerated the
growth of new areas of science. The challenges which will arise
from the acquisition of ever larger databases are considered and
the potential impact of artificial intelligence techniques
stressed. Recent advances in the refinement and analysis of X-ray
crystal structures are highlighted. In addition the recent
developments in time resolved single crystal X-ray crystallography
are discussed. Recent years have demonstrated how this technique
has provided important mechanistic information on solid-state
reactions and complements information from traditional
spectroscopic measurements. The volume highlights how the prospect
of being able to routinely "watch" chemical processes as they occur
provides an exciting possibility for the future. Recent advances in
X-ray sources and detectors that have also contributed to the
possibility of dynamic single-crystal X-ray diffraction methods are
presented. The coupling of crystallography and quantum chemical
calculations provides detailed information about electron
distributions in crystals and has resulted in a more detailed
understanding of chemical bonding. The volume will be of interest
to chemists and crystallographers with an interest in the
synthesis, characterisation and physical and catalytic properties
of solid-state materials. Postgraduate students entering the field
will benefit from a historical introduction to the subject and a
description of those techniques which are currently used. Since
X-ray crystallography is used so widely in modern chemistry it will
serve to alert senior chemists to those developments which will
become routine in coming decades. It will also be of interest to
the broad community of computational chemists who study chemical
systems.
This volume summarises recent developments and highlights new
techniques which will define possible future directions for small
molecule X-ray crystallography. It provides an insight into how
specific aspects of crystallography are developing and shows how
they may interact or integrate with other areas of science. The
development of more sophisticated equipment and the massive rise in
computing power has made it possible to solve the three-dimensional
structure of an organic molecule within hours if not minutes. This
successful trajectory has resulted in the ability to study ever
more complex molecules and use smaller and smaller crystals. The
structural parameters for over a million organic and organometallic
compounds are now archived in the most commonly used database and
this wealth of information creates a new set of problems for future
generations of scientists. The volume provides some insight into
how users of crystallographic structural data banks can navigate
their way through a world where "big data" has become the norm. The
coupling of crystallography to quantum chemical calculations
provides detailed information about electron distributions in
crystals affording a much more detailed analysis of bonding than
has been possible previously. In quantum crystallography, quantum
mechanical wavefunctions are used to extract information about
bonding and properties from the measured X-ray structure factors.
The advent of quantum crystallography has resulted in form and
structure factors derived from quantum mechanics which have been
used in advanced refinement and wavefunction fitting. This volume
describes how quantum mechanically derived atomic form factors and
structure factors are constructed to allow the improved description
of the diffraction experiment. It further discusses recent
developments in this field and illustrates their applications with
a wide range of examples. This volume will be of interest to
chemists and crystallographers with an interest in the synthesis,
characterisation and physical and catalytic properties of
solid-state materials. It will also be relevant for the community
of computational chemists who study chemical systems. Postgraduate
students entering the field will benefit from a historical
introduction to the way in which scientists have used the data
derived from crystallography to develop new structural and bonding
models.
This volume summarises recent developments and possible future
directions for small molecule X-ray crystallography. It reviews
specific areas of crystallography which are rapidly developing and
places them in a historical context. The interdisciplinary nature
of the technique is emphasised throughout. It introduces and
describes the chemical crystallographic and synchrotron facilities
which have been at the cutting edge of the subject in recent
decades. The introduction of new computer-based algorithms has
proved to be very influential and stimulated and accelerated the
growth of new areas of science. The challenges which will arise
from the acquisition of ever larger databases are considered and
the potential impact of artificial intelligence techniques
stressed. Recent advances in the refinement and analysis of X-ray
crystal structures are highlighted. In addition the recent
developments in time resolved single crystal X-ray crystallography
are discussed. Recent years have demonstrated how this technique
has provided important mechanistic information on solid-state
reactions and complements information from traditional
spectroscopic measurements. The volume highlights how the prospect
of being able to routinely "watch" chemical processes as they occur
provides an exciting possibility for the future. Recent advances in
X-ray sources and detectors that have also contributed to the
possibility of dynamic single-crystal X-ray diffraction methods are
presented. The coupling of crystallography and quantum chemical
calculations provides detailed information about electron
distributions in crystals and has resulted in a more detailed
understanding of chemical bonding. The volume will be of interest
to chemists and crystallographers with an interest in the
synthesis, characterisation and physical and catalytic properties
of solid-state materials. Postgraduate students entering the field
will benefit from a historical introduction to the subject and a
description of those techniques which are currently used. Since
X-ray crystallography is used so widely in modern chemistry it will
serve to alert senior chemists to those developments which will
become routine in coming decades. It will also be of interest to
the broad community of computational chemists who study chemical
systems.
This work focuses on complementary crystallographic and
spectroscopic areas of dynamic structural science, from papers
presented at the 46th NATO sponsored course in Erice, Sicily 2013.
These papers cover a range of material from background concepts to
more advanced material and represent a fully inter-disciplinary
collection of the latest ideas and results within the field. They
will appeal to practising or novice crystallographers, both
chemical and biological, who wish to learn more about modern
spectroscopic methods and convergent advances and hence vice versa
for experimental and computational spectroscopists.The chapters
refer to the latest techniques, software and results and each
chapter is fully referenced. The volume provides an excellent
starting point for new comers in the emerging, multi-disciplinary
area of time resolved science."
This work focuses on complementary crystallographic and
spectroscopic areas of dynamic structural science, from papers
presented at the 46th NATO sponsored course in Erice, Sicily 2013.
These papers cover a range of material from background concepts to
more advanced material and represent a fully inter-disciplinary
collection of the latest ideas and results within the field. They
will appeal to practising or novice crystallographers, both
chemical and biological, who wish to learn more about modern
spectroscopic methods and convergent advances and hence vice versa
for experimental and computational spectroscopists.The chapters
refer to the latest techniques, software and results and each
chapter is fully referenced. The volume provides an excellent
starting point for new comers in the emerging, multi-disciplinary
area of time resolved science."
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