DFT flavor of coordination chemistry

• DFT at work in the coordination chemistry lab.
• Successful applications of DFT in coordination chemistry.
• Mechanistic studies of catalytic reactions using DFT.
• Clarifying the bonding character in coordination chemistry by computations.
• Simulating the electronic and heavy-nucleus Nuclear Magnetic Resonance (NMR) spectra of coordination compounds.

An overview of recent progress in DFT application to coordination chemistry is presented. Some recent applications that best illustrate the promise of DFT in a number of very active areas of coordination chemistry, such as catalysis (mechanistic studies), bonding (electronic and bonding character) electronic spectroscopy (absorption and emission spectra) and heavy-nucleus NMR spectroscopy are reviewed. Particular emphasis was given to the practical aspects that may be interesting for experimentalists that wish to employ DFT alongside to their experimental work. General instructions of how to select the proper DFT computational protocol for a particular study are outlined.