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.<p></p>