Mondal, Swastik (2018) Experimental Electron Density Studies of Inorganic Solids. In: Understanding Intermolecular Interactions in the Solid State: Approaches and Techniques. Monographs in Supramolecular Chemistry . Royal Society of Chemistry, pp. 130-158. ISBN 978-1-78801-079-5

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Abstract

Since most of the modern methods for electron density research were developed and standardized primarily for organic molecular compounds, and to some extent for metal-organic complexes, their application to inorganic extended and periodic solids is not straightforward. Experimental electron density analyses of inorganic solids possess a few extra challenges in comparison to organic compounds. In particular, when the inorganic solid contains heavy elements, special care should be taken during the data collection, data processing and aspherical modelling of the electron density. The use of methods for rationalizing electron density, such as Bader’s quantum theory of atoms in molecules, which has been primarily standardized for organic molecular materials to inorganic solids, should also be carefully performed. This chapter briefly reviews the challenges and strategies of experimental techniques, and procedures for electron density studies of inorganic materials using multipole formalism, and discusses a few reported examples with varying complexities. The examples are carefully chosen in order to elucidate the prospects, strategies and challenges of electron density studies of inorganic solids containing heavy elements as well as inorganic solids with light elements.

Item Type:	Book Section
Subjects:	Crystal Chemistry, Thermodynamics, Phase Equilibria
Divisions:	Sensor and Actuator
Depositing User:	Bidhan Chaudhuri
Date Deposited:	06 Nov 2018 11:15
Last Modified:	06 Nov 2018 11:15
URI:	http://cgcri.csircentral.net/id/eprint/4418

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