Computational organic chemistry

Abstract

The following achievements in the field of computational organic chemistry in 2005 deserve to be highlighted: (i) an intriguing study of the deceptively simple cyclooctatetraenyl radical, (ii) the prediction of neutral structures containing a planar tetracoordinate carbon atom and the prediction of a neutral carboborane containing three adjacent planar tetracoordinate carbon atoms, (iii) the mechanism for catalysis of the aldol reaction by pure water, (iv) a paper which questions whether the endo effect in Diels–Alder reactions is really due to secondary orbital interactions, (v) elucidation of three complex inter-related potential energy surfaces for reactions involving 1,4-divinyltetramethylene, (vi) the development of a new aromatic fluctuation index, and (vii) the design of chiral superbases.