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21st century challenges in chemical ...

Mingos, D. Michael P.

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21st century challenges in chemical crystallography.. II,. Structural correlations and data interpretation

Record Type:	Electronic resources : Monograph/item
Title/Author:	21st century challenges in chemical crystallography./ edited by D. Michael P. Mingos, Paul R. Raithby.
remainder title:	Twenty first century challenges in chemical crystallography
other author:	Mingos, D. Michael P.
Published:	Cham :Springer International Publishing : : 2020.,
Description:	ix, 231 p. :ill., digital ;24 cm.
[NT 15003449]:	Historical Development of Historical Correlations -- The advent of Quantum Crystallography: Form and Structure Factors from Quantum Mechanics for Advanced Refinement and Wavefunction Fitting -- Experimental charge densities from multipole modelling - moving into the 21st century -- Computational Studies of the Solid-State Molecular Organometallic (SMOM) Chemistry of rhodium Alkane Complexes.
Contained By:	Springer Nature eBook
Subject:	Crystallography. -
Online resource:	https://doi.org/10.1007/978-3-030-64747-6
ISBN:	9783030647476

21st century challenges in chemical crystallography.. II,. Structural correlations and data interpretation
21st century challenges in chemical crystallography.II,Structural correlations and data interpretation[electronic resource] /Twenty first century challenges in chemical crystallographyedited by D. Michael P. Mingos, Paul R. Raithby. - Cham :Springer International Publishing :2020. - ix, 231 p. :ill., digital ;24 cm. - Structure and bonding,1860081-5993 ;. - Structure and bonding ;186..

Historical Development of Historical Correlations -- The advent of Quantum Crystallography: Form and Structure Factors from Quantum Mechanics for Advanced Refinement and Wavefunction Fitting -- Experimental charge densities from multipole modelling - moving into the 21st century -- Computational Studies of the Solid-State Molecular Organometallic (SMOM) Chemistry of rhodium Alkane Complexes.

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.

ISBN: 9783030647476

Standard No.: 10.1007/978-3-030-64747-6doiSubjects--Topical Terms:

518393
Crystallography.

LC Class. No.: QD905.2

Dewey Class. No.: 548.3

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520 $a 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.
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