Chemical information from charge density studies

Abstract

This chapter focuses on the use of a broad spectrum of QTAIM indicators in the context of interpreting the nature of chemical bonding and chemical reactivity in main group and transition metal compounds. These indicators include the classical bond critical point indicatorsband2b, as well as ones which are less dependent on local properties, such as the Valence Shell Charge Concentrations (VSCCs) on individual atoms, the profiles of bond ellipticities along the bond path, the delocalisation indices between atomic basins and the source function. In the main, the chosen examples come from very recent work and have been selected to illustrate the use of the QTAIM indicators in providing a full picture of the chemical bonding and, where appropriate the reactivity.