Computational organic chemistry

Abstract

This review highlights, among others, the following reports in the field of computational chemistry mostly for the years 2006 and 2007: (i) challenges to the authority of the B3LYP and other functionals, (ii) use of computed spectra to confirm natural product structures, (iii) stochastic structure searches, (iv) novel molecules that stretch the definition of aromaticity and antiaromaticity, (v) the controversy concerning interpretation of bond dissociation energies, (vi) discerning tunneling effects in [1,5]-sigmatropic shifts, and (vii) a new interpretation of the norbornyl cation.