What is it about?
This book chapter summarizes what charge density research is about: Experimental requirements and the state of the art in experimental work including synchrotron radiation and low-temperatures, analysis of the electron density distribution with the tools of Richard Baders quantum theory of atoms in molecules (QTAIM), and invariom refinement. The latter is based on the experiences gained in high-resolution crystallography but tries to be more broadly applicable by predicting aspherical scattering factors from theoretical computations. This way multipole populations do not need to be refined, but can be taken from the invariom database. In the same time invariom refinement can provide all the benefits of a 'real' charge density study: better figures of merit, more physically meaningful displacement parameters, reduced standard deviations of refined parameters (including the Flack parameter) and a model of the electron density distribution (EDD). The EDD can then be further evaluated.
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Why is it important?
Charge density research has established itself as an experimental tool in chemisty. In the book chapter a summary of some central aspects of this branch of crystallography with its strong links to chemistry are given. We consider the book chapter suited as an introductory text for teaching master and PhD students.
Perspectives
The chapter is part of a book dedicated to the work of Richard F. Bader. Most authors who contributed to the book had the fun of celebrating publication with the Editors (C. F. Matta and R. J. Boyd) and Richard Bader on a Gordon conference in Massachusetts, followed by Lobster.
Dr Birger Dittrich
Heinrich-Heine-Universitat Dusseldorf
Read the Original
This page is a summary of: Fragment Transferability Studied Theoretically and Experimentally with QTAIM– Implications for Electron Density and Invariom Modeling, Wiley,
DOI: 10.1002/9783527610709.ch12.
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