11 Computational organic chemistry

Abstract

The following achievements in the field of computational organic chemistry in 2003 deserve to be highlighted: i) the design of a new proton sponge, ii) the investigation of a charming expanded cubane molecule, iii) the development of a self-directed transition-structure searching algorithm, iv) the sophisticated studies of electrophilic aromatic nitration, v) the detailed investigation of the multitude of pathways and products in a fairly simple cycloaddition process, vi) the establishment of internal cooperative hydrogen bonding effects in Diels–Alder reactions, vii) the very high level multi-configuration geometry optimisations of the Cope rearrangement, and vii) the ab initio calculation of Young's modulus for a polymer.