With its comprehensive coverage of the state of the art, this handy reference and handbook includes catalysis, spectroscopy, reactivity, selectivity and much more besides. It reveals the numerous possibilities offered by computational chemistry, supporting the experimentalist in finding the right method for an "organic" problem with clearly structured "dos" and "don'ts".
Following an introduction and brief survey of theoretical methodology, the text goes on to investigate ground state properties of molecules, non-covalent interactions, reactivity and mechanism, stereoselectivity and the interplay of spectroscopy and theory. An entire section is devoted to the tricks of the trade, while another clarifies such general misconceptions as the state of negative ions, the role of pi-electrons in the bond equalization of benzene, and d-orbital participation in main group chemistry.
Each section finishes with suggestions for further reading, and there is also a description of the most popular software packages with an evaluation of their capabilities.
