Computational Organic Chemistry

The following achievements in the field of computational organic chemistry in 2004 deserve to be highlighted: i) the design of chalcogenapericyclynes with interesting geometries,3 ii) the assessment of the aromaticity and excited states of a charming series of hollow giant polycyclic aromatic hydrocarbons,24 iii) the design of a viable molecular dication which has three contiguous planar tetracoordinate carbons,27 iv) the ab initio molecular dynamics study of a reaction in which one transition state leads to two sets of products,54 v) the confirmation that ring currents in benzene can be used to rationalise deshielding NMR effects, 64 vi) the remarkable quantum chemical calculation of the NMR spectrum for a system with more than 1000 atoms,70 and vii) the development of an extremely fast semi-empirical method for calculating the vibrational spectra of organic molecules with surprising accuracy71. © The Royal Society of Chemistry 2005.