Computational Organic Chemistry

The following achievements in the field of computational organic chemistry in 2003 deserve to be highlighted: i) the design of a new proton sponge, ¹¹ ii) the investigation of a charming expanded cubane molecule, ²² iii) the development of a self-directed transition-structure searching algorithm,²⁵ iv) the sophisticated studies of electrophilic aromatic nitration,^29,30 v) the detailed investigation of the multitude of pathways and products in a fairly simple cycloaddition process,³³ vi) the establishment of internal cooperative hydrogen bonding effects in Diels-Alder reactions,³⁶ vii) the very high level multi-configuration geometry optimisations of the Cope rearrangement, ³⁹ and vii) the ab initio calculation of Young's modulus for a polymer⁹⁵.<p></p>