Computational Inorganic and Organometallic Chemistry

Computational Inorganic and Organometallic Chemistry is a textbook aimed at inorganic, bioinorganic and organometallic chemists who have an interest in computation, but limited experience and confidence in applying computational techniques. Presenting focused information on computational methods of specific relevance to inorganic chemistry in an easily accessible form, this textbook adopts the structure of a mainstream inorganic chemistry textbook but from a computational point of view, providing theoretical background and know-how. It is self-contained in terms of theoretical and computational chemistry, with a focus on examining how computation can contribute to inorganic chemistry.The book covers all aspects of inorganic chemistry, including main group inorganic compounds, coordination complexes, solids and materials, supramolecular species, and bioinorganic compounds. For each class of species, appropriate computational methods to describe their properties are introduced, including molecular mechanical and quantum mechanical techniques, as well as methods to describe spectroscopic properties and reactivity.Numerous case-studies are included throughout the textbook, highlighting applications of computational methods to particular inorganic compounds, with references to the primary literature. Topics discussed include bonding in diborane B2H6, accurate measurement and computation of the energy of the hydrogen molecule, substituent effects for phosphine ligands, Wade’s rules, and ligand binding to hemoglobin. Software agnostic problems and exercises are also included, with answers provided on a companion website.