Background

Advances in computer technology have resulted in the widespread availability of programs capable of providing assistance in the evaluation of chemical structures. As a technique that is relatively inexpensive in terms of processing requirements, Density functional theory (DFT) has been found to balance well the simultaneous requirements of high accuracy and low cost.[1] Practically, DFT calculations can be performed with a range of software, the leading example of which is Gaussian.[2] As an indication of its importance and utility, DFT and its devel-opment led to Walter Kohn’s and John Pople’s joint receipt of the 1998 Nobel Prize in Chemistry. To maximize discussion of DFT applications that are relevant to chemists, the reader is referred elsewhere for details of the quantum mechanical aspects, such as the Hohenberg–Kohn theorem and the Kohn–Sham equations.[3] Recent Applications (i) Assessment of Conformations Useful information about molecular structure can be obtained using DFT. Stud-ies on solution conformations of the recently isolated alkaloid calydaphninon